data_50302 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50302 _Entry.Title ; Human beta-2 microglobulin D76N variant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-29 _Entry.Accession_date 2020-05-29 _Entry.Last_release_date 2020-05-29 _Entry.Original_release_date 2020-05-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Human beta-2 microglobulin D76N variant' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Hugh Smith . I. . 0000-0003-3049-9810 50302 2 Nicolas Guthertz . . . 0000-0001-7247-1176 50302 3 Emma Cawood . E. . 0000-0002-2707-8022 50302 4 Roberto Maya-Martinez . . . 0000-0002-7371-8051 50302 5 Alexander Breeze . L. . 0000-0001-9723-3350 50302 6 Sheena Radford . E. . 0000-0002-3079-8039 50302 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Protein folding and enzymology group' . 50302 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50302 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 350 50302 '15N chemical shifts' 87 50302 '1H chemical shifts' 515 50302 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-07-13 . original BMRB . 50302 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16587 'Chemical shifts of a native-like folding intermediate of beta2-microglobulin' 50302 BMRB 19099 'Wild type human Beta-2 microglobulin pH 7.5' 50302 BMRB 19118 'Wild type human Beta-2 microglobulin bound to HLA' 50302 BMRB 19119 'Wild type human Beta-2 microglobulin bound to HLA' 50302 BMRB 19121 'Wild type human Beta-2 microglobulin bound to HLA' 50302 BMRB 25809 'Wild type Beta-2 microglobulin W60G' 50302 BMRB 27437 '1H, 13CA, 13CB and 15N chemical shift assignments of b2-microglobulin and a-chain of the neonatal Fc receptor' 50302 BMRB 3079 'Wild type human Beta-2 microglobulin' 50302 BMRB 5169 'Wild type Beta-2 microglobulin' 50302 BMRB 5783 'Wild type Beta-2 microglobulin' 50302 PDB 1JNJ 'NMR solution structure of the human beta2-microglobulin' 50302 PDB 3EKC 'structure of W60V beta-2 microglobulin mutant' 50302 PDB 3QDA 'Crystal structure of W95L beta-2 microglobulin' 50302 PDB 4FXL 'Crystal structure of the D76N Beta-2 Microglobulin mutant' 50302 PDB 4KDT 'Structure of an early native-like intermediate of beta2-microglobulin amyloidosis' 50302 PDB 4L3C 'Structure of HLA-A2 in complex with D76N b2m mutant and NY-ESO1 double mutant' 50302 PDB 4RMW 'Crystal structure of the D76A Beta-2 Microglobulin mutant' 50302 PDB 5CS7 'The crystal structure of wt beta2-microglobulin at room temperature' 50302 PDB 5CSB 'The crystal structure of beta2-microglobulin D76N mutant at room temperature' 50302 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50302 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The role of the IT-state in D76N b2-microglobulin aggregation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hugh Smith . I. . . 50302 1 2 Nicolas Guthertz . . . . 50302 1 3 Emma Cawood . E. . . 50302 1 4 Roberto Maya-Martinez . . . . 50302 1 5 Alexander Breeze . L. . . 50302 1 6 Sheena Radford . E. . . 50302 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Amyloidosis 50302 1 D76N 50302 1 'Dialysis Related Amyloidosis (DRA)' 50302 1 Folding 50302 1 Intermediate 50302 1 Microglobulin 50302 1 NMR 50302 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50302 _Assembly.ID 1 _Assembly.Name 'Human beta-2 microglobulin D76N variant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Beta-2 microglobulin D76N' 1 $entity_1 . . yes native no no . . . 50302 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 81 81 SG . . . 25 CYS SG . . . 80 CYS SG 50302 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50302 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFHPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKNEYA CRVNHVTLSQPKIVKWDRDM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Light chain of HLA-1 molecule' _Entity.Mutation D76N _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11730.18 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 4FXL . 'Crystal structure of the D76N Beta-2 Microglobulin mutant' . . . . . . . . . . . . . . 50302 1 2 yes PDB 5CSB . 'The crystal structure of beta2-microglobulin D76N mutant at room temperature' . . . . . . . . . . . . . . 50302 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Beta-2 microglobulin is proposed as regulator of the immune system' 50302 1 'Beta-2 microglobulin provide structural assistance for HLA-1 receptor' 50302 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 50302 1 2 1 ILE . 50302 1 3 2 GLN . 50302 1 4 3 ARG . 50302 1 5 4 THR . 50302 1 6 5 PRO . 50302 1 7 6 LYS . 50302 1 8 7 ILE . 50302 1 9 8 GLN . 50302 1 10 9 VAL . 50302 1 11 10 TYR . 50302 1 12 11 SER . 50302 1 13 12 ARG . 50302 1 14 13 HIS . 50302 1 15 14 PRO . 50302 1 16 15 ALA . 50302 1 17 16 GLU . 50302 1 18 17 ASN . 50302 1 19 18 GLY . 50302 1 20 19 LYS . 50302 1 21 20 SER . 50302 1 22 21 ASN . 50302 1 23 22 PHE . 50302 1 24 23 LEU . 50302 1 25 24 ASN . 50302 1 26 25 CYS . 50302 1 27 26 TYR . 50302 1 28 27 VAL . 50302 1 29 28 SER . 50302 1 30 29 GLY . 50302 1 31 30 PHE . 50302 1 32 31 HIS . 50302 1 33 32 PRO . 50302 1 34 33 SER . 50302 1 35 34 ASP . 50302 1 36 35 ILE . 50302 1 37 36 GLU . 50302 1 38 37 VAL . 50302 1 39 38 ASP . 50302 1 40 39 LEU . 50302 1 41 40 LEU . 50302 1 42 41 LYS . 50302 1 43 42 ASN . 50302 1 44 43 GLY . 50302 1 45 44 GLU . 50302 1 46 45 ARG . 50302 1 47 46 ILE . 50302 1 48 47 GLU . 50302 1 49 48 LYS . 50302 1 50 49 VAL . 50302 1 51 50 GLU . 50302 1 52 51 HIS . 50302 1 53 52 SER . 50302 1 54 53 ASP . 50302 1 55 54 LEU . 50302 1 56 55 SER . 50302 1 57 56 PHE . 50302 1 58 57 SER . 50302 1 59 58 LYS . 50302 1 60 59 ASP . 50302 1 61 60 TRP . 50302 1 62 61 SER . 50302 1 63 62 PHE . 50302 1 64 63 TYR . 50302 1 65 64 LEU . 50302 1 66 65 LEU . 50302 1 67 66 TYR . 50302 1 68 67 TYR . 50302 1 69 68 THR . 50302 1 70 69 GLU . 50302 1 71 70 PHE . 50302 1 72 71 THR . 50302 1 73 72 PRO . 50302 1 74 73 THR . 50302 1 75 74 GLU . 50302 1 76 75 LYS . 50302 1 77 76 ASN . 50302 1 78 77 GLU . 50302 1 79 78 TYR . 50302 1 80 79 ALA . 50302 1 81 80 CYS . 50302 1 82 81 ARG . 50302 1 83 82 VAL . 50302 1 84 83 ASN . 50302 1 85 84 HIS . 50302 1 86 85 VAL . 50302 1 87 86 THR . 50302 1 88 87 LEU . 50302 1 89 88 SER . 50302 1 90 89 GLN . 50302 1 91 90 PRO . 50302 1 92 91 LYS . 50302 1 93 92 ILE . 50302 1 94 93 VAL . 50302 1 95 94 LYS . 50302 1 96 95 TRP . 50302 1 97 96 ASP . 50302 1 98 97 ARG . 50302 1 99 98 ASP . 50302 1 100 99 MET . 50302 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50302 1 . ILE 2 2 50302 1 . GLN 3 3 50302 1 . ARG 4 4 50302 1 . THR 5 5 50302 1 . PRO 6 6 50302 1 . LYS 7 7 50302 1 . ILE 8 8 50302 1 . GLN 9 9 50302 1 . VAL 10 10 50302 1 . TYR 11 11 50302 1 . SER 12 12 50302 1 . ARG 13 13 50302 1 . HIS 14 14 50302 1 . PRO 15 15 50302 1 . ALA 16 16 50302 1 . GLU 17 17 50302 1 . ASN 18 18 50302 1 . GLY 19 19 50302 1 . LYS 20 20 50302 1 . SER 21 21 50302 1 . ASN 22 22 50302 1 . PHE 23 23 50302 1 . LEU 24 24 50302 1 . ASN 25 25 50302 1 . CYS 26 26 50302 1 . TYR 27 27 50302 1 . VAL 28 28 50302 1 . SER 29 29 50302 1 . GLY 30 30 50302 1 . PHE 31 31 50302 1 . HIS 32 32 50302 1 . PRO 33 33 50302 1 . SER 34 34 50302 1 . ASP 35 35 50302 1 . ILE 36 36 50302 1 . GLU 37 37 50302 1 . VAL 38 38 50302 1 . ASP 39 39 50302 1 . LEU 40 40 50302 1 . LEU 41 41 50302 1 . LYS 42 42 50302 1 . ASN 43 43 50302 1 . GLY 44 44 50302 1 . GLU 45 45 50302 1 . ARG 46 46 50302 1 . ILE 47 47 50302 1 . GLU 48 48 50302 1 . LYS 49 49 50302 1 . VAL 50 50 50302 1 . GLU 51 51 50302 1 . HIS 52 52 50302 1 . SER 53 53 50302 1 . ASP 54 54 50302 1 . LEU 55 55 50302 1 . SER 56 56 50302 1 . PHE 57 57 50302 1 . SER 58 58 50302 1 . LYS 59 59 50302 1 . ASP 60 60 50302 1 . TRP 61 61 50302 1 . SER 62 62 50302 1 . PHE 63 63 50302 1 . TYR 64 64 50302 1 . LEU 65 65 50302 1 . LEU 66 66 50302 1 . TYR 67 67 50302 1 . TYR 68 68 50302 1 . THR 69 69 50302 1 . GLU 70 70 50302 1 . PHE 71 71 50302 1 . THR 72 72 50302 1 . PRO 73 73 50302 1 . THR 74 74 50302 1 . GLU 75 75 50302 1 . LYS 76 76 50302 1 . ASN 77 77 50302 1 . GLU 78 78 50302 1 . TYR 79 79 50302 1 . ALA 80 80 50302 1 . CYS 81 81 50302 1 . ARG 82 82 50302 1 . VAL 83 83 50302 1 . ASN 84 84 50302 1 . HIS 85 85 50302 1 . VAL 86 86 50302 1 . THR 87 87 50302 1 . LEU 88 88 50302 1 . SER 89 89 50302 1 . GLN 90 90 50302 1 . PRO 91 91 50302 1 . LYS 92 92 50302 1 . ILE 93 93 50302 1 . VAL 94 94 50302 1 . LYS 95 95 50302 1 . TRP 96 96 50302 1 . ASP 97 97 50302 1 . ARG 98 98 50302 1 . ASP 99 99 50302 1 . MET 100 100 50302 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50302 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50302 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50302 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pINK-b2m . . . 50302 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50302 _Sample.ID 1 _Sample.Name '15N, 13C labeled' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The protein sample is in sodium phosphate buffer pH 7.4' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/ 8% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Beta-2 microglobulin D76N' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 430 . . uM 10 . . . 50302 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50302 1 3 'sodium chloride' 'natural abundance' . . . . . . 83.3 . . mM . . . . 50302 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50302 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50302 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Physiological conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 148 . mM 50302 1 pH 7.4 . pH 50302 1 pressure 1 . atm 50302 1 temperature 298.15 . K 50302 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50302 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50302 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50302 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 'Version 10.9' _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50302 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50302 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50302 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50302 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '750 MHz Oxford NMR spectrometer' _NMR_spectrometer.Details ; TCI-cryoprobe; 1H-optimized triple resonance NMR inverse probe Bruker Avance III HD console ; _NMR_spectrometer.Manufacturer Oxford _NMR_spectrometer.Model Oxford _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50302 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50302 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50302 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50302 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50302 1 5 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50302 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50302 1 7 '3D H(c)CH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50302 1 8 '3D (h)CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50302 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50302 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site 'University of Wisconsin, Unites States of America' _Computing_platform.Site_reference_ID . _Computing_platform.Details 'NMRbox is a software resource for biomolecular NMR spectroscopists' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50302 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'IUPAC referenced' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50302 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50302 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50302 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50302 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Beta-2 microglobulin D76N under physiological conditions' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50302 1 2 '2D 1H-13C HSQC' . . . 50302 1 3 '3D HNCO' . . . 50302 1 4 '3D HNCA' . . . 50302 1 5 '3D HN(COCA)CB' . . . 50302 1 6 '3D HN(CO)CA' . . . 50302 1 7 '3D H(c)CH-TOCSY' . . . 50302 1 8 '3D (h)CCH-TOCSY' . . . 50302 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50302 1 3 $software_3 . . 50302 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ILE HA H 1 4.167 0.009 . 1 . . . . . 1 ILE HA . 50302 1 2 . 1 . 1 2 2 ILE HB H 1 1.738 0.000 . 1 . . . . . 1 ILE HB . 50302 1 3 . 1 . 1 2 2 ILE HG12 H 1 1.089 0.000 . 2 . . . . . 1 ILE HG12 . 50302 1 4 . 1 . 1 2 2 ILE HG13 H 1 1.377 0.000 . 2 . . . . . 1 ILE HG13 . 50302 1 5 . 1 . 1 2 2 ILE HG21 H 1 0.809 0.000 . 1 . . . . . 1 ILE HG21 . 50302 1 6 . 1 . 1 2 2 ILE HG22 H 1 0.809 0.000 . 1 . . . . . 1 ILE HG22 . 50302 1 7 . 1 . 1 2 2 ILE HG23 H 1 0.809 0.000 . 1 . . . . . 1 ILE HG23 . 50302 1 8 . 1 . 1 2 2 ILE HD11 H 1 0.770 0.000 . 1 . . . . . 1 ILE HD11 . 50302 1 9 . 1 . 1 2 2 ILE HD12 H 1 0.770 0.000 . 1 . . . . . 1 ILE HD12 . 50302 1 10 . 1 . 1 2 2 ILE HD13 H 1 0.770 0.000 . 1 . . . . . 1 ILE HD13 . 50302 1 11 . 1 . 1 2 2 ILE C C 13 176.201 0.000 . 1 . . . . . 1 ILE C . 50302 1 12 . 1 . 1 2 2 ILE CA C 13 61.004 0.024 . 1 . . . . . 1 ILE CA . 50302 1 13 . 1 . 1 2 2 ILE CB C 13 38.949 0.000 . 1 . . . . . 1 ILE CB . 50302 1 14 . 1 . 1 2 2 ILE CG1 C 13 27.145 0.010 . 1 . . . . . 1 ILE CG1 . 50302 1 15 . 1 . 1 2 2 ILE CG2 C 13 17.316 0.000 . 1 . . . . . 1 ILE CG2 . 50302 1 16 . 1 . 1 2 2 ILE CD1 C 13 12.952 0.000 . 1 . . . . . 1 ILE CD1 . 50302 1 17 . 1 . 1 3 3 GLN H H 1 8.432 0.005 . 1 . . . . . 2 GLN H . 50302 1 18 . 1 . 1 3 3 GLN HA H 1 4.639 0.000 . 1 . . . . . 2 GLN HA . 50302 1 19 . 1 . 1 3 3 GLN HB2 H 1 2.072 0.007 . 1 . . . . . 2 GLN HB2 . 50302 1 20 . 1 . 1 3 3 GLN HB3 H 1 2.071 0.007 . 1 . . . . . 2 GLN HB3 . 50302 1 21 . 1 . 1 3 3 GLN HG2 H 1 2.341 0.000 . 2 . . . . . 2 GLN HG2 . 50302 1 22 . 1 . 1 3 3 GLN HG3 H 1 2.537 0.000 . 2 . . . . . 2 GLN HG3 . 50302 1 23 . 1 . 1 3 3 GLN C C 13 176.414 0.000 . 1 . . . . . 2 GLN C . 50302 1 24 . 1 . 1 3 3 GLN CA C 13 55.945 0.015 . 1 . . . . . 2 GLN CA . 50302 1 25 . 1 . 1 3 3 GLN CB C 13 29.834 0.049 . 1 . . . . . 2 GLN CB . 50302 1 26 . 1 . 1 3 3 GLN CG C 13 34.129 0.001 . 1 . . . . . 2 GLN CG . 50302 1 27 . 1 . 1 3 3 GLN N N 15 123.526 0.037 . 1 . . . . . 2 GLN N . 50302 1 28 . 1 . 1 4 4 ARG H H 1 9.470 0.008 . 1 . . . . . 3 ARG H . 50302 1 29 . 1 . 1 4 4 ARG HA H 1 4.842 0.009 . 1 . . . . . 3 ARG HA . 50302 1 30 . 1 . 1 4 4 ARG HB2 H 1 2.257 0.000 . 1 . . . . . 3 ARG HB2 . 50302 1 31 . 1 . 1 4 4 ARG HB3 H 1 2.257 0.000 . 1 . . . . . 3 ARG HB3 . 50302 1 32 . 1 . 1 4 4 ARG HG2 H 1 1.725 0.000 . 1 . . . . . 3 ARG HG2 . 50302 1 33 . 1 . 1 4 4 ARG C C 13 175.780 0.000 . 1 . . . . . 3 ARG C . 50302 1 34 . 1 . 1 4 4 ARG CA C 13 55.549 0.054 . 1 . . . . . 3 ARG CA . 50302 1 35 . 1 . 1 4 4 ARG CB C 13 34.437 0.000 . 1 . . . . . 3 ARG CB . 50302 1 36 . 1 . 1 4 4 ARG CG C 13 27.211 0.001 . 1 . . . . . 3 ARG CG . 50302 1 37 . 1 . 1 4 4 ARG CD C 13 43.845 0.000 . 1 . . . . . 3 ARG CD . 50302 1 38 . 1 . 1 4 4 ARG N N 15 123.054 0.036 . 1 . . . . . 3 ARG N . 50302 1 39 . 1 . 1 5 5 THR H H 1 8.453 0.006 . 1 . . . . . 4 THR H . 50302 1 40 . 1 . 1 5 5 THR CA C 13 59.456 0.000 . 1 . . . . . 4 THR CA . 50302 1 41 . 1 . 1 5 5 THR N N 15 120.078 0.099 . 1 . . . . . 4 THR N . 50302 1 42 . 1 . 1 6 6 PRO HA H 1 4.405 0.015 . 1 . . . . . 5 PRO HA . 50302 1 43 . 1 . 1 6 6 PRO HB2 H 1 1.520 0.010 . 1 . . . . . 5 PRO HB2 . 50302 1 44 . 1 . 1 6 6 PRO HB3 H 1 1.520 0.010 . 1 . . . . . 5 PRO HB3 . 50302 1 45 . 1 . 1 6 6 PRO HG2 H 1 1.100 0.000 . 2 . . . . . 5 PRO HG2 . 50302 1 46 . 1 . 1 6 6 PRO HG3 H 1 1.664 0.000 . 2 . . . . . 5 PRO HG3 . 50302 1 47 . 1 . 1 6 6 PRO C C 13 176.489 0.000 . 1 . . . . . 5 PRO C . 50302 1 48 . 1 . 1 6 6 PRO CA C 13 62.702 0.058 . 1 . . . . . 5 PRO CA . 50302 1 49 . 1 . 1 6 6 PRO CB C 13 32.078 0.060 . 1 . . . . . 5 PRO CB . 50302 1 50 . 1 . 1 6 6 PRO CG C 13 26.968 0.000 . 1 . . . . . 5 PRO CG . 50302 1 51 . 1 . 1 6 6 PRO CD C 13 50.537 0.136 . 1 . . . . . 5 PRO CD . 50302 1 52 . 1 . 1 7 7 LYS H H 1 9.284 0.007 . 1 . . . . . 6 LYS H . 50302 1 53 . 1 . 1 7 7 LYS HA H 1 4.487 0.015 . 1 . . . . . 6 LYS HA . 50302 1 54 . 1 . 1 7 7 LYS HB2 H 1 1.779 0.014 . 1 . . . . . 6 LYS HB2 . 50302 1 55 . 1 . 1 7 7 LYS HB3 H 1 1.779 0.014 . 1 . . . . . 6 LYS HB3 . 50302 1 56 . 1 . 1 7 7 LYS HG2 H 1 1.375 0.000 . 2 . . . . . 6 LYS HG2 . 50302 1 57 . 1 . 1 7 7 LYS HG3 H 1 1.424 0.000 . 2 . . . . . 6 LYS HG3 . 50302 1 58 . 1 . 1 7 7 LYS HD2 H 1 1.627 0.000 . 2 . . . . . 6 LYS HD2 . 50302 1 59 . 1 . 1 7 7 LYS HD3 H 1 1.617 0.000 . 2 . . . . . 6 LYS HD3 . 50302 1 60 . 1 . 1 7 7 LYS HE2 H 1 2.950 0.002 . 2 . . . . . 6 LYS HE2 . 50302 1 61 . 1 . 1 7 7 LYS HE3 H 1 2.948 0.000 . 2 . . . . . 6 LYS HE3 . 50302 1 62 . 1 . 1 7 7 LYS C C 13 176.708 0.000 . 1 . . . . . 6 LYS C . 50302 1 63 . 1 . 1 7 7 LYS CA C 13 55.971 0.055 . 1 . . . . . 6 LYS CA . 50302 1 64 . 1 . 1 7 7 LYS CB C 13 32.878 0.053 . 1 . . . . . 6 LYS CB . 50302 1 65 . 1 . 1 7 7 LYS CG C 13 25.185 0.002 . 1 . . . . . 6 LYS CG . 50302 1 66 . 1 . 1 7 7 LYS CD C 13 29.098 0.019 . 1 . . . . . 6 LYS CD . 50302 1 67 . 1 . 1 7 7 LYS CE C 13 42.149 0.000 . 1 . . . . . 6 LYS CE . 50302 1 68 . 1 . 1 7 7 LYS N N 15 124.551 0.046 . 1 . . . . . 6 LYS N . 50302 1 69 . 1 . 1 8 8 ILE H H 1 8.476 0.007 . 1 . . . . . 7 ILE H . 50302 1 70 . 1 . 1 8 8 ILE HA H 1 4.732 0.014 . 1 . . . . . 7 ILE HA . 50302 1 71 . 1 . 1 8 8 ILE HB H 1 1.637 0.019 . 1 . . . . . 7 ILE HB . 50302 1 72 . 1 . 1 8 8 ILE HG12 H 1 1.423 0.000 . 1 . . . . . 7 ILE HG12 . 50302 1 73 . 1 . 1 8 8 ILE HG13 H 1 1.423 0.000 . 1 . . . . . 7 ILE HG13 . 50302 1 74 . 1 . 1 8 8 ILE HG21 H 1 0.748 0.000 . 1 . . . . . 7 ILE HG21 . 50302 1 75 . 1 . 1 8 8 ILE HG22 H 1 0.748 0.000 . 1 . . . . . 7 ILE HG22 . 50302 1 76 . 1 . 1 8 8 ILE HG23 H 1 0.748 0.000 . 1 . . . . . 7 ILE HG23 . 50302 1 77 . 1 . 1 8 8 ILE HD11 H 1 0.712 0.000 . 1 . . . . . 7 ILE HD11 . 50302 1 78 . 1 . 1 8 8 ILE HD12 H 1 0.712 0.000 . 1 . . . . . 7 ILE HD12 . 50302 1 79 . 1 . 1 8 8 ILE HD13 H 1 0.712 0.000 . 1 . . . . . 7 ILE HD13 . 50302 1 80 . 1 . 1 8 8 ILE C C 13 175.475 0.000 . 1 . . . . . 7 ILE C . 50302 1 81 . 1 . 1 8 8 ILE CA C 13 61.422 0.046 . 1 . . . . . 7 ILE CA . 50302 1 82 . 1 . 1 8 8 ILE CB C 13 41.906 0.023 . 1 . . . . . 7 ILE CB . 50302 1 83 . 1 . 1 8 8 ILE CG1 C 13 27.874 0.000 . 1 . . . . . 7 ILE CG1 . 50302 1 84 . 1 . 1 8 8 ILE CG2 C 13 18.341 0.000 . 1 . . . . . 7 ILE CG2 . 50302 1 85 . 1 . 1 8 8 ILE CD1 C 13 15.217 0.001 . 1 . . . . . 7 ILE CD1 . 50302 1 86 . 1 . 1 8 8 ILE N N 15 124.626 0.061 . 1 . . . . . 7 ILE N . 50302 1 87 . 1 . 1 9 9 GLN H H 1 9.054 0.008 . 1 . . . . . 8 GLN H . 50302 1 88 . 1 . 1 9 9 GLN HA H 1 4.928 0.013 . 1 . . . . . 8 GLN HA . 50302 1 89 . 1 . 1 9 9 GLN HB2 H 1 2.232 0.000 . 2 . . . . . 8 GLN HB2 . 50302 1 90 . 1 . 1 9 9 GLN HB3 H 1 2.386 0.011 . 2 . . . . . 8 GLN HB3 . 50302 1 91 . 1 . 1 9 9 GLN HG2 H 1 2.417 0.000 . 1 . . . . . 8 GLN HG2 . 50302 1 92 . 1 . 1 9 9 GLN HG3 H 1 2.417 0.000 . 1 . . . . . 8 GLN HG3 . 50302 1 93 . 1 . 1 9 9 GLN C C 13 174.348 0.000 . 1 . . . . . 8 GLN C . 50302 1 94 . 1 . 1 9 9 GLN CA C 13 55.006 0.014 . 1 . . . . . 8 GLN CA . 50302 1 95 . 1 . 1 9 9 GLN CB C 13 33.171 0.083 . 1 . . . . . 8 GLN CB . 50302 1 96 . 1 . 1 9 9 GLN CG C 13 34.359 0.000 . 1 . . . . . 8 GLN CG . 50302 1 97 . 1 . 1 9 9 GLN N N 15 127.122 0.027 . 1 . . . . . 8 GLN N . 50302 1 98 . 1 . 1 10 10 VAL H H 1 9.138 0.004 . 1 . . . . . 9 VAL H . 50302 1 99 . 1 . 1 10 10 VAL HA H 1 5.337 0.012 . 1 . . . . . 9 VAL HA . 50302 1 100 . 1 . 1 10 10 VAL HB H 1 2.049 0.000 . 1 . . . . . 9 VAL HB . 50302 1 101 . 1 . 1 10 10 VAL HG11 H 1 0.911 0.000 . 2 . . . . . 9 VAL HG11 . 50302 1 102 . 1 . 1 10 10 VAL HG12 H 1 0.911 0.000 . 2 . . . . . 9 VAL HG12 . 50302 1 103 . 1 . 1 10 10 VAL HG13 H 1 0.911 0.000 . 2 . . . . . 9 VAL HG13 . 50302 1 104 . 1 . 1 10 10 VAL HG21 H 1 0.967 0.000 . 2 . . . . . 9 VAL HG21 . 50302 1 105 . 1 . 1 10 10 VAL HG22 H 1 0.967 0.000 . 2 . . . . . 9 VAL HG22 . 50302 1 106 . 1 . 1 10 10 VAL HG23 H 1 0.967 0.000 . 2 . . . . . 9 VAL HG23 . 50302 1 107 . 1 . 1 10 10 VAL C C 13 175.774 0.000 . 1 . . . . . 9 VAL C . 50302 1 108 . 1 . 1 10 10 VAL CA C 13 60.657 0.032 . 1 . . . . . 9 VAL CA . 50302 1 109 . 1 . 1 10 10 VAL CB C 13 34.109 0.000 . 1 . . . . . 9 VAL CB . 50302 1 110 . 1 . 1 10 10 VAL CG1 C 13 21.012 0.001 . 2 . . . . . 9 VAL CG1 . 50302 1 111 . 1 . 1 10 10 VAL CG2 C 13 24.153 0.001 . 2 . . . . . 9 VAL CG2 . 50302 1 112 . 1 . 1 10 10 VAL N N 15 125.454 0.042 . 1 . . . . . 9 VAL N . 50302 1 113 . 1 . 1 11 11 TYR H H 1 8.485 0.007 . 1 . . . . . 10 TYR H . 50302 1 114 . 1 . 1 11 11 TYR HA H 1 5.334 0.000 . 1 . . . . . 10 TYR HA . 50302 1 115 . 1 . 1 11 11 TYR HB2 H 1 3.186 0.000 . 2 . . . . . 10 TYR HB2 . 50302 1 116 . 1 . 1 11 11 TYR HB3 H 1 3.436 0.000 . 2 . . . . . 10 TYR HB3 . 50302 1 117 . 1 . 1 11 11 TYR C C 13 173.961 0.000 . 1 . . . . . 10 TYR C . 50302 1 118 . 1 . 1 11 11 TYR CA C 13 56.268 0.000 . 1 . . . . . 10 TYR CA . 50302 1 119 . 1 . 1 11 11 TYR CB C 13 39.362 0.001 . 1 . . . . . 10 TYR CB . 50302 1 120 . 1 . 1 11 11 TYR N N 15 122.713 0.063 . 1 . . . . . 10 TYR N . 50302 1 121 . 1 . 1 12 12 SER H H 1 9.405 0.007 . 1 . . . . . 11 SER H . 50302 1 122 . 1 . 1 12 12 SER HA H 1 5.309 0.000 . 1 . . . . . 11 SER HA . 50302 1 123 . 1 . 1 12 12 SER HB2 H 1 3.672 0.000 . 2 . . . . . 11 SER HB2 . 50302 1 124 . 1 . 1 12 12 SER HB3 H 1 4.442 0.000 . 2 . . . . . 11 SER HB3 . 50302 1 125 . 1 . 1 12 12 SER C C 13 175.205 0.000 . 1 . . . . . 11 SER C . 50302 1 126 . 1 . 1 12 12 SER CA C 13 56.443 0.022 . 1 . . . . . 11 SER CA . 50302 1 127 . 1 . 1 12 12 SER CB C 13 65.066 0.001 . 1 . . . . . 11 SER CB . 50302 1 128 . 1 . 1 12 12 SER N N 15 116.778 0.051 . 1 . . . . . 11 SER N . 50302 1 129 . 1 . 1 13 13 ARG H H 1 8.881 0.005 . 1 . . . . . 12 ARG H . 50302 1 130 . 1 . 1 13 13 ARG HA H 1 3.878 0.017 . 1 . . . . . 12 ARG HA . 50302 1 131 . 1 . 1 13 13 ARG HB2 H 1 1.721 0.000 . 2 . . . . . 12 ARG HB2 . 50302 1 132 . 1 . 1 13 13 ARG HB3 H 1 1.975 0.000 . 2 . . . . . 12 ARG HB3 . 50302 1 133 . 1 . 1 13 13 ARG C C 13 175.829 0.000 . 1 . . . . . 12 ARG C . 50302 1 134 . 1 . 1 13 13 ARG CA C 13 59.253 0.037 . 1 . . . . . 12 ARG CA . 50302 1 135 . 1 . 1 13 13 ARG CB C 13 33.371 0.000 . 1 . . . . . 12 ARG CB . 50302 1 136 . 1 . 1 13 13 ARG CG C 13 25.293 0.000 . 1 . . . . . 12 ARG CG . 50302 1 137 . 1 . 1 13 13 ARG CD C 13 43.819 0.000 . 1 . . . . . 12 ARG CD . 50302 1 138 . 1 . 1 13 13 ARG N N 15 123.127 0.053 . 1 . . . . . 12 ARG N . 50302 1 139 . 1 . 1 14 14 HIS H H 1 8.360 0.006 . 1 . . . . . 13 HIS H . 50302 1 140 . 1 . 1 14 14 HIS CA C 13 52.575 0.000 . 1 . . . . . 13 HIS CA . 50302 1 141 . 1 . 1 14 14 HIS N N 15 114.975 0.029 . 1 . . . . . 13 HIS N . 50302 1 142 . 1 . 1 15 15 PRO HA H 1 4.526 0.014 . 1 . . . . . 14 PRO HA . 50302 1 143 . 1 . 1 15 15 PRO HB2 H 1 1.955 0.000 . 2 . . . . . 14 PRO HB2 . 50302 1 144 . 1 . 1 15 15 PRO HB3 H 1 2.440 0.009 . 2 . . . . . 14 PRO HB3 . 50302 1 145 . 1 . 1 15 15 PRO HG2 H 1 1.930 0.000 . 1 . . . . . 14 PRO HG2 . 50302 1 146 . 1 . 1 15 15 PRO HG3 H 1 1.930 0.000 . 1 . . . . . 14 PRO HG3 . 50302 1 147 . 1 . 1 15 15 PRO HD2 H 1 3.699 0.000 . 1 . . . . . 14 PRO HD2 . 50302 1 148 . 1 . 1 15 15 PRO HD3 H 1 3.699 0.000 . 1 . . . . . 14 PRO HD3 . 50302 1 149 . 1 . 1 15 15 PRO C C 13 177.416 0.000 . 1 . . . . . 14 PRO C . 50302 1 150 . 1 . 1 15 15 PRO CA C 13 64.068 0.099 . 1 . . . . . 14 PRO CA . 50302 1 151 . 1 . 1 15 15 PRO CB C 13 31.514 0.035 . 1 . . . . . 14 PRO CB . 50302 1 152 . 1 . 1 15 15 PRO CG C 13 28.033 0.000 . 1 . . . . . 14 PRO CG . 50302 1 153 . 1 . 1 15 15 PRO CD C 13 50.856 0.000 . 1 . . . . . 14 PRO CD . 50302 1 154 . 1 . 1 16 16 ALA H H 1 9.113 0.004 . 1 . . . . . 15 ALA H . 50302 1 155 . 1 . 1 16 16 ALA HA H 1 4.119 0.000 . 1 . . . . . 15 ALA HA . 50302 1 156 . 1 . 1 16 16 ALA HB1 H 1 1.709 0.000 . 1 . . . . . 15 ALA HB1 . 50302 1 157 . 1 . 1 16 16 ALA HB2 H 1 1.709 0.000 . 1 . . . . . 15 ALA HB2 . 50302 1 158 . 1 . 1 16 16 ALA HB3 H 1 1.709 0.000 . 1 . . . . . 15 ALA HB3 . 50302 1 159 . 1 . 1 16 16 ALA C C 13 177.442 0.000 . 1 . . . . . 15 ALA C . 50302 1 160 . 1 . 1 16 16 ALA CA C 13 53.235 0.001 . 1 . . . . . 15 ALA CA . 50302 1 161 . 1 . 1 16 16 ALA CB C 13 19.987 0.000 . 1 . . . . . 15 ALA CB . 50302 1 162 . 1 . 1 16 16 ALA N N 15 127.216 0.056 . 1 . . . . . 15 ALA N . 50302 1 163 . 1 . 1 17 17 GLU H H 1 8.931 0.006 . 1 . . . . . 16 GLU H . 50302 1 164 . 1 . 1 17 17 GLU HA H 1 4.394 0.014 . 1 . . . . . 16 GLU HA . 50302 1 165 . 1 . 1 17 17 GLU HB2 H 1 1.862 0.016 . 1 . . . . . 16 GLU HB2 . 50302 1 166 . 1 . 1 17 17 GLU HB3 H 1 1.862 0.016 . 1 . . . . . 16 GLU HB3 . 50302 1 167 . 1 . 1 17 17 GLU HG2 H 1 2.118 0.000 . 2 . . . . . 16 GLU HG2 . 50302 1 168 . 1 . 1 17 17 GLU HG3 H 1 2.162 0.000 . 2 . . . . . 16 GLU HG3 . 50302 1 169 . 1 . 1 17 17 GLU C C 13 175.743 0.000 . 1 . . . . . 16 GLU C . 50302 1 170 . 1 . 1 17 17 GLU CA C 13 55.231 0.065 . 1 . . . . . 16 GLU CA . 50302 1 171 . 1 . 1 17 17 GLU CB C 13 32.758 0.014 . 1 . . . . . 16 GLU CB . 50302 1 172 . 1 . 1 17 17 GLU CG C 13 36.374 0.000 . 1 . . . . . 16 GLU CG . 50302 1 173 . 1 . 1 17 17 GLU N N 15 124.259 0.048 . 1 . . . . . 16 GLU N . 50302 1 174 . 1 . 1 18 18 ASN H H 1 8.851 0.007 . 1 . . . . . 17 ASN H . 50302 1 175 . 1 . 1 18 18 ASN HA H 1 4.544 0.000 . 1 . . . . . 17 ASN HA . 50302 1 176 . 1 . 1 18 18 ASN HB2 H 1 2.698 0.000 . 2 . . . . . 17 ASN HB2 . 50302 1 177 . 1 . 1 18 18 ASN HB3 H 1 2.820 0.000 . 2 . . . . . 17 ASN HB3 . 50302 1 178 . 1 . 1 18 18 ASN C C 13 177.987 0.000 . 1 . . . . . 17 ASN C . 50302 1 179 . 1 . 1 18 18 ASN CA C 13 54.380 0.005 . 1 . . . . . 17 ASN CA . 50302 1 180 . 1 . 1 18 18 ASN CB C 13 37.272 0.001 . 1 . . . . . 17 ASN CB . 50302 1 181 . 1 . 1 18 18 ASN N N 15 123.216 0.065 . 1 . . . . . 17 ASN N . 50302 1 182 . 1 . 1 19 19 GLY H H 1 8.939 0.005 . 1 . . . . . 18 GLY H . 50302 1 183 . 1 . 1 19 19 GLY HA2 H 1 3.505 0.000 . 2 . . . . . 18 GLY HA2 . 50302 1 184 . 1 . 1 19 19 GLY HA3 H 1 4.202 0.000 . 2 . . . . . 18 GLY HA3 . 50302 1 185 . 1 . 1 19 19 GLY C C 13 173.884 0.000 . 1 . . . . . 18 GLY C . 50302 1 186 . 1 . 1 19 19 GLY CA C 13 45.512 0.006 . 1 . . . . . 18 GLY CA . 50302 1 187 . 1 . 1 19 19 GLY N N 15 109.235 0.064 . 1 . . . . . 18 GLY N . 50302 1 188 . 1 . 1 20 20 LYS H H 1 7.904 0.004 . 1 . . . . . 19 LYS H . 50302 1 189 . 1 . 1 20 20 LYS HA H 1 4.673 0.010 . 1 . . . . . 19 LYS HA . 50302 1 190 . 1 . 1 20 20 LYS HB2 H 1 1.753 0.000 . 2 . . . . . 19 LYS HB2 . 50302 1 191 . 1 . 1 20 20 LYS HB3 H 1 1.814 0.000 . 2 . . . . . 19 LYS HB3 . 50302 1 192 . 1 . 1 20 20 LYS HG2 H 1 1.278 0.002 . 2 . . . . . 19 LYS HG2 . 50302 1 193 . 1 . 1 20 20 LYS HG3 H 1 1.334 0.000 . 2 . . . . . 19 LYS HG3 . 50302 1 194 . 1 . 1 20 20 LYS HD2 H 1 1.556 0.000 . 2 . . . . . 19 LYS HD2 . 50302 1 195 . 1 . 1 20 20 LYS HD3 H 1 1.623 0.000 . 2 . . . . . 19 LYS HD3 . 50302 1 196 . 1 . 1 20 20 LYS HE2 H 1 2.920 0.000 . 1 . . . . . 19 LYS HE2 . 50302 1 197 . 1 . 1 20 20 LYS HE3 H 1 2.920 0.000 . 1 . . . . . 19 LYS HE3 . 50302 1 198 . 1 . 1 20 20 LYS C C 13 175.891 0.000 . 1 . . . . . 19 LYS C . 50302 1 199 . 1 . 1 20 20 LYS CA C 13 54.247 0.082 . 1 . . . . . 19 LYS CA . 50302 1 200 . 1 . 1 20 20 LYS CB C 13 33.772 0.002 . 1 . . . . . 19 LYS CB . 50302 1 201 . 1 . 1 20 20 LYS CG C 13 24.624 0.025 . 1 . . . . . 19 LYS CG . 50302 1 202 . 1 . 1 20 20 LYS CD C 13 28.776 0.001 . 1 . . . . . 19 LYS CD . 50302 1 203 . 1 . 1 20 20 LYS CE C 13 42.315 0.000 . 1 . . . . . 19 LYS CE . 50302 1 204 . 1 . 1 20 20 LYS N N 15 121.324 0.056 . 1 . . . . . 19 LYS N . 50302 1 205 . 1 . 1 21 21 SER H H 1 8.445 0.005 . 1 . . . . . 20 SER H . 50302 1 206 . 1 . 1 21 21 SER HA H 1 4.267 0.013 . 1 . . . . . 20 SER HA . 50302 1 207 . 1 . 1 21 21 SER HB2 H 1 3.710 0.000 . 2 . . . . . 20 SER HB2 . 50302 1 208 . 1 . 1 21 21 SER HB3 H 1 3.752 0.000 . 2 . . . . . 20 SER HB3 . 50302 1 209 . 1 . 1 21 21 SER C C 13 173.985 0.000 . 1 . . . . . 20 SER C . 50302 1 210 . 1 . 1 21 21 SER CA C 13 59.772 0.037 . 1 . . . . . 20 SER CA . 50302 1 211 . 1 . 1 21 21 SER CB C 13 63.006 0.001 . 1 . . . . . 20 SER CB . 50302 1 212 . 1 . 1 21 21 SER N N 15 119.954 0.072 . 1 . . . . . 20 SER N . 50302 1 213 . 1 . 1 22 22 ASN H H 1 8.985 0.008 . 1 . . . . . 21 ASN H . 50302 1 214 . 1 . 1 22 22 ASN HA H 1 4.916 0.012 . 1 . . . . . 21 ASN HA . 50302 1 215 . 1 . 1 22 22 ASN HB2 H 1 2.562 0.000 . 2 . . . . . 21 ASN HB2 . 50302 1 216 . 1 . 1 22 22 ASN HB3 H 1 2.775 0.000 . 2 . . . . . 21 ASN HB3 . 50302 1 217 . 1 . 1 22 22 ASN C C 13 174.364 0.000 . 1 . . . . . 21 ASN C . 50302 1 218 . 1 . 1 22 22 ASN CA C 13 51.325 0.034 . 1 . . . . . 21 ASN CA . 50302 1 219 . 1 . 1 22 22 ASN CB C 13 42.112 0.000 . 1 . . . . . 21 ASN CB . 50302 1 220 . 1 . 1 22 22 ASN N N 15 127.113 0.038 . 1 . . . . . 21 ASN N . 50302 1 221 . 1 . 1 23 23 PHE H H 1 10.423 0.007 . 1 . . . . . 22 PHE H . 50302 1 222 . 1 . 1 23 23 PHE HA H 1 5.422 0.018 . 1 . . . . . 22 PHE HA . 50302 1 223 . 1 . 1 23 23 PHE HB2 H 1 2.584 0.000 . 2 . . . . . 22 PHE HB2 . 50302 1 224 . 1 . 1 23 23 PHE HB3 H 1 2.682 0.000 . 2 . . . . . 22 PHE HB3 . 50302 1 225 . 1 . 1 23 23 PHE C C 13 175.510 0.000 . 1 . . . . . 22 PHE C . 50302 1 226 . 1 . 1 23 23 PHE CA C 13 57.703 0.032 . 1 . . . . . 22 PHE CA . 50302 1 227 . 1 . 1 23 23 PHE CB C 13 43.385 0.000 . 1 . . . . . 22 PHE CB . 50302 1 228 . 1 . 1 23 23 PHE N N 15 119.843 0.057 . 1 . . . . . 22 PHE N . 50302 1 229 . 1 . 1 24 24 LEU H H 1 9.007 0.007 . 1 . . . . . 23 LEU H . 50302 1 230 . 1 . 1 24 24 LEU HA H 1 3.632 0.023 . 1 . . . . . 23 LEU HA . 50302 1 231 . 1 . 1 24 24 LEU HB2 H 1 0.825 0.000 . 1 . . . . . 23 LEU HB2 . 50302 1 232 . 1 . 1 24 24 LEU HB3 H 1 0.825 0.000 . 1 . . . . . 23 LEU HB3 . 50302 1 233 . 1 . 1 24 24 LEU C C 13 173.762 0.000 . 1 . . . . . 23 LEU C . 50302 1 234 . 1 . 1 24 24 LEU CA C 13 53.296 0.038 . 1 . . . . . 23 LEU CA . 50302 1 235 . 1 . 1 24 24 LEU CB C 13 41.618 0.000 . 1 . . . . . 23 LEU CB . 50302 1 236 . 1 . 1 24 24 LEU CG C 13 26.017 0.000 . 1 . . . . . 23 LEU CG . 50302 1 237 . 1 . 1 24 24 LEU CD1 C 13 20.611 0.000 . 1 . . . . . 23 LEU CD1 . 50302 1 238 . 1 . 1 24 24 LEU CD2 C 13 20.611 0.000 . 1 . . . . . 23 LEU CD2 . 50302 1 239 . 1 . 1 24 24 LEU N N 15 127.095 0.044 . 1 . . . . . 23 LEU N . 50302 1 240 . 1 . 1 25 25 ASN H H 1 8.196 0.008 . 1 . . . . . 24 ASN H . 50302 1 241 . 1 . 1 25 25 ASN HA H 1 5.419 0.000 . 1 . . . . . 24 ASN HA . 50302 1 242 . 1 . 1 25 25 ASN HB3 H 1 1.850 0.000 . 2 . . . . . 24 ASN HB3 . 50302 1 243 . 1 . 1 25 25 ASN C C 13 173.997 0.000 . 1 . . . . . 24 ASN C . 50302 1 244 . 1 . 1 25 25 ASN CA C 13 51.641 0.008 . 1 . . . . . 24 ASN CA . 50302 1 245 . 1 . 1 25 25 ASN CB C 13 41.668 0.001 . 1 . . . . . 24 ASN CB . 50302 1 246 . 1 . 1 25 25 ASN N N 15 121.602 0.060 . 1 . . . . . 24 ASN N . 50302 1 247 . 1 . 1 26 26 CYS H H 1 9.659 0.008 . 1 . . . . . 25 CYS H . 50302 1 248 . 1 . 1 26 26 CYS HA H 1 5.182 0.000 . 1 . . . . . 25 CYS HA . 50302 1 249 . 1 . 1 26 26 CYS HB2 H 1 2.562 0.000 . 2 . . . . . 25 CYS HB2 . 50302 1 250 . 1 . 1 26 26 CYS HB3 H 1 3.303 0.000 . 2 . . . . . 25 CYS HB3 . 50302 1 251 . 1 . 1 26 26 CYS C C 13 172.082 0.000 . 1 . . . . . 25 CYS C . 50302 1 252 . 1 . 1 26 26 CYS CA C 13 53.939 0.014 . 1 . . . . . 25 CYS CA . 50302 1 253 . 1 . 1 26 26 CYS CB C 13 41.799 0.002 . 1 . . . . . 25 CYS CB . 50302 1 254 . 1 . 1 26 26 CYS N N 15 120.810 0.038 . 1 . . . . . 25 CYS N . 50302 1 255 . 1 . 1 27 27 TYR H H 1 9.735 0.006 . 1 . . . . . 26 TYR H . 50302 1 256 . 1 . 1 27 27 TYR HA H 1 4.870 0.000 . 1 . . . . . 26 TYR HA . 50302 1 257 . 1 . 1 27 27 TYR C C 13 175.027 0.000 . 1 . . . . . 26 TYR C . 50302 1 258 . 1 . 1 27 27 TYR CA C 13 56.287 0.067 . 1 . . . . . 26 TYR CA . 50302 1 259 . 1 . 1 27 27 TYR CB C 13 34.104 0.000 . 1 . . . . . 26 TYR CB . 50302 1 260 . 1 . 1 27 27 TYR N N 15 129.725 0.044 . 1 . . . . . 26 TYR N . 50302 1 261 . 1 . 1 28 28 VAL H H 1 8.890 0.014 . 1 . . . . . 27 VAL H . 50302 1 262 . 1 . 1 28 28 VAL HA H 1 5.185 0.012 . 1 . . . . . 27 VAL HA . 50302 1 263 . 1 . 1 28 28 VAL HB H 1 1.959 0.000 . 1 . . . . . 27 VAL HB . 50302 1 264 . 1 . 1 28 28 VAL HG11 H 1 0.912 0.000 . 2 . . . . . 27 VAL HG11 . 50302 1 265 . 1 . 1 28 28 VAL HG12 H 1 0.912 0.000 . 2 . . . . . 27 VAL HG12 . 50302 1 266 . 1 . 1 28 28 VAL HG13 H 1 0.912 0.000 . 2 . . . . . 27 VAL HG13 . 50302 1 267 . 1 . 1 28 28 VAL HG21 H 1 0.741 0.000 . 2 . . . . . 27 VAL HG21 . 50302 1 268 . 1 . 1 28 28 VAL HG22 H 1 0.741 0.000 . 2 . . . . . 27 VAL HG22 . 50302 1 269 . 1 . 1 28 28 VAL HG23 H 1 0.741 0.000 . 2 . . . . . 27 VAL HG23 . 50302 1 270 . 1 . 1 28 28 VAL C C 13 174.898 0.000 . 1 . . . . . 27 VAL C . 50302 1 271 . 1 . 1 28 28 VAL CA C 13 59.868 0.065 . 1 . . . . . 27 VAL CA . 50302 1 272 . 1 . 1 28 28 VAL CB C 13 33.552 0.000 . 1 . . . . . 27 VAL CB . 50302 1 273 . 1 . 1 28 28 VAL CG1 C 13 21.939 0.000 . 2 . . . . . 27 VAL CG1 . 50302 1 274 . 1 . 1 28 28 VAL CG2 C 13 23.606 0.001 . 2 . . . . . 27 VAL CG2 . 50302 1 275 . 1 . 1 28 28 VAL N N 15 128.975 0.064 . 1 . . . . . 27 VAL N . 50302 1 276 . 1 . 1 29 29 SER H H 1 9.020 0.007 . 1 . . . . . 28 SER H . 50302 1 277 . 1 . 1 29 29 SER HA H 1 5.135 0.000 . 1 . . . . . 28 SER HA . 50302 1 278 . 1 . 1 29 29 SER CA C 13 57.214 0.000 . 1 . . . . . 28 SER CA . 50302 1 279 . 1 . 1 29 29 SER N N 15 117.513 0.049 . 1 . . . . . 28 SER N . 50302 1 280 . 1 . 1 30 30 GLY HA2 H 1 3.853 0.000 . 2 . . . . . 29 GLY HA2 . 50302 1 281 . 1 . 1 30 30 GLY HA3 H 1 4.119 0.000 . 2 . . . . . 29 GLY HA3 . 50302 1 282 . 1 . 1 30 30 GLY C C 13 174.002 0.000 . 1 . . . . . 29 GLY C . 50302 1 283 . 1 . 1 30 30 GLY CA C 13 46.594 0.001 . 1 . . . . . 29 GLY CA . 50302 1 284 . 1 . 1 31 31 PHE H H 1 7.246 0.009 . 1 . . . . . 30 PHE H . 50302 1 285 . 1 . 1 31 31 PHE HA H 1 4.884 0.014 . 1 . . . . . 30 PHE HA . 50302 1 286 . 1 . 1 31 31 PHE HB2 H 1 1.980 0.000 . 2 . . . . . 30 PHE HB2 . 50302 1 287 . 1 . 1 31 31 PHE HB3 H 1 2.338 0.000 . 2 . . . . . 30 PHE HB3 . 50302 1 288 . 1 . 1 31 31 PHE C C 13 174.941 0.000 . 1 . . . . . 30 PHE C . 50302 1 289 . 1 . 1 31 31 PHE CA C 13 53.946 0.026 . 1 . . . . . 30 PHE CA . 50302 1 290 . 1 . 1 31 31 PHE CB C 13 41.964 0.000 . 1 . . . . . 30 PHE CB . 50302 1 291 . 1 . 1 31 31 PHE N N 15 111.136 0.047 . 1 . . . . . 30 PHE N . 50302 1 292 . 1 . 1 32 32 HIS H H 1 8.704 0.006 . 1 . . . . . 31 HIS H . 50302 1 293 . 1 . 1 32 32 HIS HA H 1 4.814 0.000 . 1 . . . . . 31 HIS HA . 50302 1 294 . 1 . 1 32 32 HIS HB2 H 1 3.107 0.000 . 1 . . . . . 31 HIS HB2 . 50302 1 295 . 1 . 1 32 32 HIS HB3 H 1 3.107 0.000 . 1 . . . . . 31 HIS HB3 . 50302 1 296 . 1 . 1 32 32 HIS CA C 13 57.964 0.000 . 1 . . . . . 31 HIS CA . 50302 1 297 . 1 . 1 32 32 HIS N N 15 119.750 0.032 . 1 . . . . . 31 HIS N . 50302 1 298 . 1 . 1 33 33 PRO HB2 H 1 2.375 0.009 . 1 . . . . . 32 PRO HB2 . 50302 1 299 . 1 . 1 33 33 PRO HB3 H 1 2.375 0.009 . 1 . . . . . 32 PRO HB3 . 50302 1 300 . 1 . 1 33 33 PRO C C 13 177.293 0.000 . 1 . . . . . 32 PRO C . 50302 1 301 . 1 . 1 33 33 PRO CA C 13 62.686 0.011 . 1 . . . . . 32 PRO CA . 50302 1 302 . 1 . 1 33 33 PRO CB C 13 35.140 0.027 . 1 . . . . . 32 PRO CB . 50302 1 303 . 1 . 1 33 33 PRO CD C 13 50.427 0.000 . 1 . . . . . 32 PRO CD . 50302 1 304 . 1 . 1 34 34 SER H H 1 8.367 0.003 . 1 . . . . . 33 SER H . 50302 1 305 . 1 . 1 34 34 SER HB2 H 1 3.313 0.001 . 2 . . . . . 33 SER HB2 . 50302 1 306 . 1 . 1 34 34 SER HB3 H 1 3.564 0.000 . 2 . . . . . 33 SER HB3 . 50302 1 307 . 1 . 1 34 34 SER C C 13 174.263 0.000 . 1 . . . . . 33 SER C . 50302 1 308 . 1 . 1 34 34 SER CA C 13 60.886 0.019 . 1 . . . . . 33 SER CA . 50302 1 309 . 1 . 1 34 34 SER CB C 13 62.315 0.001 . 1 . . . . . 33 SER CB . 50302 1 310 . 1 . 1 34 34 SER N N 15 112.253 0.030 . 1 . . . . . 33 SER N . 50302 1 311 . 1 . 1 35 35 ASP H H 1 7.269 0.006 . 1 . . . . . 34 ASP H . 50302 1 312 . 1 . 1 35 35 ASP HA H 1 4.371 0.010 . 1 . . . . . 34 ASP HA . 50302 1 313 . 1 . 1 35 35 ASP HB2 H 1 2.318 0.000 . 2 . . . . . 34 ASP HB2 . 50302 1 314 . 1 . 1 35 35 ASP HB3 H 1 2.413 0.000 . 2 . . . . . 34 ASP HB3 . 50302 1 315 . 1 . 1 35 35 ASP C C 13 174.610 0.000 . 1 . . . . . 34 ASP C . 50302 1 316 . 1 . 1 35 35 ASP CA C 13 55.016 0.058 . 1 . . . . . 34 ASP CA . 50302 1 317 . 1 . 1 35 35 ASP CB C 13 40.473 0.000 . 1 . . . . . 34 ASP CB . 50302 1 318 . 1 . 1 35 35 ASP N N 15 120.198 0.023 . 1 . . . . . 34 ASP N . 50302 1 319 . 1 . 1 36 36 ILE H H 1 8.006 0.008 . 1 . . . . . 35 ILE H . 50302 1 320 . 1 . 1 36 36 ILE HA H 1 4.558 0.010 . 1 . . . . . 35 ILE HA . 50302 1 321 . 1 . 1 36 36 ILE HB H 1 1.415 0.013 . 1 . . . . . 35 ILE HB . 50302 1 322 . 1 . 1 36 36 ILE HG12 H 1 0.659 0.000 . 2 . . . . . 35 ILE HG12 . 50302 1 323 . 1 . 1 36 36 ILE HG13 H 1 1.501 0.000 . 2 . . . . . 35 ILE HG13 . 50302 1 324 . 1 . 1 36 36 ILE HG21 H 1 0.581 0.000 . 1 . . . . . 35 ILE HG21 . 50302 1 325 . 1 . 1 36 36 ILE HG22 H 1 0.581 0.000 . 1 . . . . . 35 ILE HG22 . 50302 1 326 . 1 . 1 36 36 ILE HG23 H 1 0.581 0.000 . 1 . . . . . 35 ILE HG23 . 50302 1 327 . 1 . 1 36 36 ILE HD11 H 1 -0.541 0.004 . 1 . . . . . 35 ILE HD11 . 50302 1 328 . 1 . 1 36 36 ILE HD12 H 1 -0.541 0.004 . 1 . . . . . 35 ILE HD12 . 50302 1 329 . 1 . 1 36 36 ILE HD13 H 1 -0.541 0.004 . 1 . . . . . 35 ILE HD13 . 50302 1 330 . 1 . 1 36 36 ILE C C 13 172.362 0.000 . 1 . . . . . 35 ILE C . 50302 1 331 . 1 . 1 36 36 ILE CA C 13 60.942 0.021 . 1 . . . . . 35 ILE CA . 50302 1 332 . 1 . 1 36 36 ILE CB C 13 40.977 0.032 . 1 . . . . . 35 ILE CB . 50302 1 333 . 1 . 1 36 36 ILE CG1 C 13 28.849 0.000 . 1 . . . . . 35 ILE CG1 . 50302 1 334 . 1 . 1 36 36 ILE CG2 C 13 15.144 0.001 . 1 . . . . . 35 ILE CG2 . 50302 1 335 . 1 . 1 36 36 ILE CD1 C 13 13.001 0.008 . 1 . . . . . 35 ILE CD1 . 50302 1 336 . 1 . 1 36 36 ILE N N 15 123.699 0.043 . 1 . . . . . 35 ILE N . 50302 1 337 . 1 . 1 37 37 GLU H H 1 8.043 0.005 . 1 . . . . . 36 GLU H . 50302 1 338 . 1 . 1 37 37 GLU HA H 1 4.599 0.000 . 1 . . . . . 36 GLU HA . 50302 1 339 . 1 . 1 37 37 GLU HB2 H 1 1.741 0.000 . 2 . . . . . 36 GLU HB2 . 50302 1 340 . 1 . 1 37 37 GLU HB3 H 1 1.923 0.000 . 2 . . . . . 36 GLU HB3 . 50302 1 341 . 1 . 1 37 37 GLU C C 13 174.833 0.000 . 1 . . . . . 36 GLU C . 50302 1 342 . 1 . 1 37 37 GLU CA C 13 55.030 0.014 . 1 . . . . . 36 GLU CA . 50302 1 343 . 1 . 1 37 37 GLU CB C 13 32.696 0.000 . 1 . . . . . 36 GLU CB . 50302 1 344 . 1 . 1 37 37 GLU N N 15 125.525 0.131 . 1 . . . . . 36 GLU N . 50302 1 345 . 1 . 1 38 38 VAL H H 1 8.038 0.007 . 1 . . . . . 37 VAL H . 50302 1 346 . 1 . 1 38 38 VAL HA H 1 4.632 0.013 . 1 . . . . . 37 VAL HA . 50302 1 347 . 1 . 1 38 38 VAL HB H 1 0.381 0.000 . 1 . . . . . 37 VAL HB . 50302 1 348 . 1 . 1 38 38 VAL HG11 H 1 0.230 0.000 . 2 . . . . . 37 VAL HG11 . 50302 1 349 . 1 . 1 38 38 VAL HG12 H 1 0.230 0.000 . 2 . . . . . 37 VAL HG12 . 50302 1 350 . 1 . 1 38 38 VAL HG13 H 1 0.230 0.000 . 2 . . . . . 37 VAL HG13 . 50302 1 351 . 1 . 1 38 38 VAL HG21 H 1 0.476 0.000 . 2 . . . . . 37 VAL HG21 . 50302 1 352 . 1 . 1 38 38 VAL HG22 H 1 0.476 0.000 . 2 . . . . . 37 VAL HG22 . 50302 1 353 . 1 . 1 38 38 VAL HG23 H 1 0.476 0.000 . 2 . . . . . 37 VAL HG23 . 50302 1 354 . 1 . 1 38 38 VAL C C 13 173.987 0.000 . 1 . . . . . 37 VAL C . 50302 1 355 . 1 . 1 38 38 VAL CA C 13 60.778 0.031 . 1 . . . . . 37 VAL CA . 50302 1 356 . 1 . 1 38 38 VAL CB C 13 34.150 0.000 . 1 . . . . . 37 VAL CB . 50302 1 357 . 1 . 1 38 38 VAL CG1 C 13 21.598 0.000 . 1 . . . . . 37 VAL CG1 . 50302 1 358 . 1 . 1 38 38 VAL CG2 C 13 21.598 0.002 . 1 . . . . . 37 VAL CG2 . 50302 1 359 . 1 . 1 38 38 VAL N N 15 125.193 0.098 . 1 . . . . . 37 VAL N . 50302 1 360 . 1 . 1 39 39 ASP H H 1 8.867 0.007 . 1 . . . . . 38 ASP H . 50302 1 361 . 1 . 1 39 39 ASP HA H 1 4.975 0.000 . 1 . . . . . 38 ASP HA . 50302 1 362 . 1 . 1 39 39 ASP HB2 H 1 2.189 0.000 . 2 . . . . . 38 ASP HB2 . 50302 1 363 . 1 . 1 39 39 ASP HB3 H 1 2.432 0.000 . 2 . . . . . 38 ASP HB3 . 50302 1 364 . 1 . 1 39 39 ASP C C 13 174.901 0.000 . 1 . . . . . 38 ASP C . 50302 1 365 . 1 . 1 39 39 ASP CA C 13 52.697 0.004 . 1 . . . . . 38 ASP CA . 50302 1 366 . 1 . 1 39 39 ASP CB C 13 46.108 0.001 . 1 . . . . . 38 ASP CB . 50302 1 367 . 1 . 1 39 39 ASP N N 15 122.588 0.030 . 1 . . . . . 38 ASP N . 50302 1 368 . 1 . 1 40 40 LEU H H 1 9.119 0.007 . 1 . . . . . 39 LEU H . 50302 1 369 . 1 . 1 40 40 LEU HA H 1 5.007 0.010 . 1 . . . . . 39 LEU HA . 50302 1 370 . 1 . 1 40 40 LEU HB2 H 1 1.202 0.004 . 2 . . . . . 39 LEU HB2 . 50302 1 371 . 1 . 1 40 40 LEU HB3 H 1 1.657 0.000 . 2 . . . . . 39 LEU HB3 . 50302 1 372 . 1 . 1 40 40 LEU HG H 1 1.592 0.000 . 1 . . . . . 39 LEU HG . 50302 1 373 . 1 . 1 40 40 LEU HD11 H 1 0.728 0.012 . 2 . . . . . 39 LEU HD11 . 50302 1 374 . 1 . 1 40 40 LEU HD12 H 1 0.728 0.012 . 2 . . . . . 39 LEU HD12 . 50302 1 375 . 1 . 1 40 40 LEU HD13 H 1 0.728 0.012 . 2 . . . . . 39 LEU HD13 . 50302 1 376 . 1 . 1 40 40 LEU HD21 H 1 0.729 0.000 . 2 . . . . . 39 LEU HD21 . 50302 1 377 . 1 . 1 40 40 LEU HD22 H 1 0.729 0.000 . 2 . . . . . 39 LEU HD22 . 50302 1 378 . 1 . 1 40 40 LEU HD23 H 1 0.729 0.000 . 2 . . . . . 39 LEU HD23 . 50302 1 379 . 1 . 1 40 40 LEU C C 13 175.172 0.000 . 1 . . . . . 39 LEU C . 50302 1 380 . 1 . 1 40 40 LEU CA C 13 53.625 0.060 . 1 . . . . . 39 LEU CA . 50302 1 381 . 1 . 1 40 40 LEU CB C 13 43.709 0.033 . 1 . . . . . 39 LEU CB . 50302 1 382 . 1 . 1 40 40 LEU CG C 13 26.109 0.000 . 1 . . . . . 39 LEU CG . 50302 1 383 . 1 . 1 40 40 LEU CD1 C 13 24.713 0.011 . 1 . . . . . 39 LEU CD1 . 50302 1 384 . 1 . 1 40 40 LEU N N 15 121.174 0.042 . 1 . . . . . 39 LEU N . 50302 1 385 . 1 . 1 41 41 LEU H H 1 9.009 0.005 . 1 . . . . . 40 LEU H . 50302 1 386 . 1 . 1 41 41 LEU HA H 1 5.000 0.012 . 1 . . . . . 40 LEU HA . 50302 1 387 . 1 . 1 41 41 LEU HB2 H 1 0.797 0.009 . 2 . . . . . 40 LEU HB2 . 50302 1 388 . 1 . 1 41 41 LEU HB3 H 1 1.606 0.000 . 2 . . . . . 40 LEU HB3 . 50302 1 389 . 1 . 1 41 41 LEU HG H 1 0.582 0.000 . 1 . . . . . 40 LEU HG . 50302 1 390 . 1 . 1 41 41 LEU HD11 H 1 0.372 0.003 . 2 . . . . . 40 LEU HD11 . 50302 1 391 . 1 . 1 41 41 LEU HD12 H 1 0.372 0.003 . 2 . . . . . 40 LEU HD12 . 50302 1 392 . 1 . 1 41 41 LEU HD13 H 1 0.372 0.003 . 2 . . . . . 40 LEU HD13 . 50302 1 393 . 1 . 1 41 41 LEU HD21 H 1 1.170 0.000 . 2 . . . . . 40 LEU HD21 . 50302 1 394 . 1 . 1 41 41 LEU HD22 H 1 1.170 0.000 . 2 . . . . . 40 LEU HD22 . 50302 1 395 . 1 . 1 41 41 LEU HD23 H 1 1.170 0.000 . 2 . . . . . 40 LEU HD23 . 50302 1 396 . 1 . 1 41 41 LEU C C 13 176.109 0.000 . 1 . . . . . 40 LEU C . 50302 1 397 . 1 . 1 41 41 LEU CA C 13 52.861 0.074 . 1 . . . . . 40 LEU CA . 50302 1 398 . 1 . 1 41 41 LEU CB C 13 45.758 0.073 . 1 . . . . . 40 LEU CB . 50302 1 399 . 1 . 1 41 41 LEU CG C 13 26.041 0.001 . 1 . . . . . 40 LEU CG . 50302 1 400 . 1 . 1 41 41 LEU CD1 C 13 22.289 0.006 . 2 . . . . . 40 LEU CD1 . 50302 1 401 . 1 . 1 41 41 LEU CD2 C 13 26.694 0.001 . 2 . . . . . 40 LEU CD2 . 50302 1 402 . 1 . 1 41 41 LEU N N 15 120.027 0.031 . 1 . . . . . 40 LEU N . 50302 1 403 . 1 . 1 42 42 LYS H H 1 8.859 0.008 . 1 . . . . . 41 LYS H . 50302 1 404 . 1 . 1 42 42 LYS HA H 1 4.498 0.017 . 1 . . . . . 41 LYS HA . 50302 1 405 . 1 . 1 42 42 LYS HB2 H 1 1.464 0.017 . 2 . . . . . 41 LYS HB2 . 50302 1 406 . 1 . 1 42 42 LYS HB3 H 1 1.810 0.000 . 2 . . . . . 41 LYS HB3 . 50302 1 407 . 1 . 1 42 42 LYS HG2 H 1 0.728 0.000 . 2 . . . . . 41 LYS HG2 . 50302 1 408 . 1 . 1 42 42 LYS HG3 H 1 0.785 0.000 . 2 . . . . . 41 LYS HG3 . 50302 1 409 . 1 . 1 42 42 LYS HD2 H 1 1.634 0.000 . 1 . . . . . 41 LYS HD2 . 50302 1 410 . 1 . 1 42 42 LYS HD3 H 1 1.634 0.000 . 1 . . . . . 41 LYS HD3 . 50302 1 411 . 1 . 1 42 42 LYS HE2 H 1 2.864 0.003 . 1 . . . . . 41 LYS HE2 . 50302 1 412 . 1 . 1 42 42 LYS HE3 H 1 2.864 0.003 . 1 . . . . . 41 LYS HE3 . 50302 1 413 . 1 . 1 42 42 LYS C C 13 176.827 0.000 . 1 . . . . . 41 LYS C . 50302 1 414 . 1 . 1 42 42 LYS CA C 13 54.348 0.012 . 1 . . . . . 41 LYS CA . 50302 1 415 . 1 . 1 42 42 LYS CB C 13 34.068 0.043 . 1 . . . . . 41 LYS CB . 50302 1 416 . 1 . 1 42 42 LYS CG C 13 24.697 0.000 . 1 . . . . . 41 LYS CG . 50302 1 417 . 1 . 1 42 42 LYS CD C 13 29.636 0.000 . 1 . . . . . 41 LYS CD . 50302 1 418 . 1 . 1 42 42 LYS CE C 13 41.689 0.055 . 1 . . . . . 41 LYS CE . 50302 1 419 . 1 . 1 42 42 LYS N N 15 120.814 0.038 . 1 . . . . . 41 LYS N . 50302 1 420 . 1 . 1 43 43 ASN H H 1 9.747 0.006 . 1 . . . . . 42 ASN H . 50302 1 421 . 1 . 1 43 43 ASN HA H 1 4.351 0.017 . 1 . . . . . 42 ASN HA . 50302 1 422 . 1 . 1 43 43 ASN HB2 H 1 2.934 0.000 . 1 . . . . . 42 ASN HB2 . 50302 1 423 . 1 . 1 43 43 ASN HB3 H 1 2.934 0.000 . 1 . . . . . 42 ASN HB3 . 50302 1 424 . 1 . 1 43 43 ASN C C 13 176.108 0.000 . 1 . . . . . 42 ASN C . 50302 1 425 . 1 . 1 43 43 ASN CA C 13 54.346 0.011 . 1 . . . . . 42 ASN CA . 50302 1 426 . 1 . 1 43 43 ASN CB C 13 37.060 0.001 . 1 . . . . . 42 ASN CB . 50302 1 427 . 1 . 1 43 43 ASN N N 15 128.685 0.042 . 1 . . . . . 42 ASN N . 50302 1 428 . 1 . 1 44 44 GLY H H 1 8.927 0.005 . 1 . . . . . 43 GLY H . 50302 1 429 . 1 . 1 44 44 GLY HA2 H 1 4.165 0.000 . 2 . . . . . 43 GLY HA2 . 50302 1 430 . 1 . 1 44 44 GLY HA3 H 1 3.334 0.000 . 2 . . . . . 43 GLY HA3 . 50302 1 431 . 1 . 1 44 44 GLY C C 13 173.552 0.000 . 1 . . . . . 43 GLY C . 50302 1 432 . 1 . 1 44 44 GLY CA C 13 45.517 0.005 . 1 . . . . . 43 GLY CA . 50302 1 433 . 1 . 1 44 44 GLY N N 15 102.576 0.047 . 1 . . . . . 43 GLY N . 50302 1 434 . 1 . 1 45 45 GLU H H 1 7.855 0.009 . 1 . . . . . 44 GLU H . 50302 1 435 . 1 . 1 45 45 GLU HA H 1 4.570 0.014 . 1 . . . . . 44 GLU HA . 50302 1 436 . 1 . 1 45 45 GLU HB2 H 1 1.962 0.000 . 2 . . . . . 44 GLU HB2 . 50302 1 437 . 1 . 1 45 45 GLU HB3 H 1 2.045 0.006 . 2 . . . . . 44 GLU HB3 . 50302 1 438 . 1 . 1 45 45 GLU HG2 H 1 2.159 0.000 . 2 . . . . . 44 GLU HG2 . 50302 1 439 . 1 . 1 45 45 GLU HG3 H 1 2.274 0.000 . 2 . . . . . 44 GLU HG3 . 50302 1 440 . 1 . 1 45 45 GLU C C 13 176.307 0.000 . 1 . . . . . 44 GLU C . 50302 1 441 . 1 . 1 45 45 GLU CA C 13 54.304 0.065 . 1 . . . . . 44 GLU CA . 50302 1 442 . 1 . 1 45 45 GLU CB C 13 31.845 0.027 . 1 . . . . . 44 GLU CB . 50302 1 443 . 1 . 1 45 45 GLU CG C 13 35.906 0.000 . 1 . . . . . 44 GLU CG . 50302 1 444 . 1 . 1 45 45 GLU N N 15 120.897 0.040 . 1 . . . . . 44 GLU N . 50302 1 445 . 1 . 1 46 46 ARG H H 1 8.765 0.004 . 1 . . . . . 45 ARG H . 50302 1 446 . 1 . 1 46 46 ARG HA H 1 4.150 0.010 . 1 . . . . . 45 ARG HA . 50302 1 447 . 1 . 1 46 46 ARG HB2 H 1 1.605 0.000 . 2 . . . . . 45 ARG HB2 . 50302 1 448 . 1 . 1 46 46 ARG HB3 H 1 1.640 0.000 . 2 . . . . . 45 ARG HB3 . 50302 1 449 . 1 . 1 46 46 ARG HG2 H 1 1.300 0.000 . 2 . . . . . 45 ARG HG2 . 50302 1 450 . 1 . 1 46 46 ARG HG3 H 1 1.515 0.000 . 2 . . . . . 45 ARG HG3 . 50302 1 451 . 1 . 1 46 46 ARG HD2 H 1 3.127 0.000 . 1 . . . . . 45 ARG HD2 . 50302 1 452 . 1 . 1 46 46 ARG HD3 H 1 3.127 0.000 . 1 . . . . . 45 ARG HD3 . 50302 1 453 . 1 . 1 46 46 ARG C C 13 176.917 0.000 . 1 . . . . . 45 ARG C . 50302 1 454 . 1 . 1 46 46 ARG CA C 13 57.780 0.034 . 1 . . . . . 45 ARG CA . 50302 1 455 . 1 . 1 46 46 ARG CB C 13 30.626 0.000 . 1 . . . . . 45 ARG CB . 50302 1 456 . 1 . 1 46 46 ARG CG C 13 27.904 0.000 . 1 . . . . . 45 ARG CG . 50302 1 457 . 1 . 1 46 46 ARG CD C 13 43.498 0.000 . 1 . . . . . 45 ARG CD . 50302 1 458 . 1 . 1 46 46 ARG N N 15 124.519 0.037 . 1 . . . . . 45 ARG N . 50302 1 459 . 1 . 1 47 47 ILE H H 1 8.872 0.006 . 1 . . . . . 46 ILE H . 50302 1 460 . 1 . 1 47 47 ILE HA H 1 3.965 0.013 . 1 . . . . . 46 ILE HA . 50302 1 461 . 1 . 1 47 47 ILE HB H 1 1.514 0.011 . 1 . . . . . 46 ILE HB . 50302 1 462 . 1 . 1 47 47 ILE HG12 H 1 1.005 0.000 . 2 . . . . . 46 ILE HG12 . 50302 1 463 . 1 . 1 47 47 ILE HG13 H 1 1.681 0.000 . 2 . . . . . 46 ILE HG13 . 50302 1 464 . 1 . 1 47 47 ILE HG21 H 1 0.958 0.001 . 1 . . . . . 46 ILE HG21 . 50302 1 465 . 1 . 1 47 47 ILE HG22 H 1 0.958 0.001 . 1 . . . . . 46 ILE HG22 . 50302 1 466 . 1 . 1 47 47 ILE HG23 H 1 0.958 0.001 . 1 . . . . . 46 ILE HG23 . 50302 1 467 . 1 . 1 47 47 ILE HD11 H 1 0.811 0.003 . 1 . . . . . 46 ILE HD11 . 50302 1 468 . 1 . 1 47 47 ILE HD12 H 1 0.811 0.003 . 1 . . . . . 46 ILE HD12 . 50302 1 469 . 1 . 1 47 47 ILE HD13 H 1 0.811 0.003 . 1 . . . . . 46 ILE HD13 . 50302 1 470 . 1 . 1 47 47 ILE C C 13 176.530 0.000 . 1 . . . . . 46 ILE C . 50302 1 471 . 1 . 1 47 47 ILE CA C 13 61.984 0.030 . 1 . . . . . 46 ILE CA . 50302 1 472 . 1 . 1 47 47 ILE CB C 13 38.841 0.019 . 1 . . . . . 46 ILE CB . 50302 1 473 . 1 . 1 47 47 ILE CG1 C 13 28.310 0.000 . 1 . . . . . 46 ILE CG1 . 50302 1 474 . 1 . 1 47 47 ILE CG2 C 13 17.753 0.002 . 1 . . . . . 46 ILE CG2 . 50302 1 475 . 1 . 1 47 47 ILE CD1 C 13 13.726 0.012 . 1 . . . . . 46 ILE CD1 . 50302 1 476 . 1 . 1 47 47 ILE N N 15 128.698 0.041 . 1 . . . . . 46 ILE N . 50302 1 477 . 1 . 1 48 48 GLU H H 1 8.563 0.005 . 1 . . . . . 47 GLU H . 50302 1 478 . 1 . 1 48 48 GLU HA H 1 4.170 0.018 . 1 . . . . . 47 GLU HA . 50302 1 479 . 1 . 1 48 48 GLU HB2 H 1 2.006 0.003 . 2 . . . . . 47 GLU HB2 . 50302 1 480 . 1 . 1 48 48 GLU HB3 H 1 2.103 0.000 . 2 . . . . . 47 GLU HB3 . 50302 1 481 . 1 . 1 48 48 GLU HG2 H 1 2.238 0.000 . 2 . . . . . 47 GLU HG2 . 50302 1 482 . 1 . 1 48 48 GLU HG3 H 1 2.354 0.000 . 2 . . . . . 47 GLU HG3 . 50302 1 483 . 1 . 1 48 48 GLU C C 13 177.611 0.000 . 1 . . . . . 47 GLU C . 50302 1 484 . 1 . 1 48 48 GLU CA C 13 58.651 0.004 . 1 . . . . . 47 GLU CA . 50302 1 485 . 1 . 1 48 48 GLU CB C 13 30.545 0.029 . 1 . . . . . 47 GLU CB . 50302 1 486 . 1 . 1 48 48 GLU CG C 13 36.423 0.001 . 1 . . . . . 47 GLU CG . 50302 1 487 . 1 . 1 48 48 GLU N N 15 126.426 0.077 . 1 . . . . . 47 GLU N . 50302 1 488 . 1 . 1 49 49 LYS H H 1 8.111 0.005 . 1 . . . . . 48 LYS H . 50302 1 489 . 1 . 1 49 49 LYS HA H 1 4.511 0.000 . 1 . . . . . 48 LYS HA . 50302 1 490 . 1 . 1 49 49 LYS HB2 H 1 1.782 0.010 . 2 . . . . . 48 LYS HB2 . 50302 1 491 . 1 . 1 49 49 LYS HB3 H 1 1.957 0.000 . 2 . . . . . 48 LYS HB3 . 50302 1 492 . 1 . 1 49 49 LYS HG2 H 1 1.362 0.000 . 2 . . . . . 48 LYS HG2 . 50302 1 493 . 1 . 1 49 49 LYS HG3 H 1 1.423 0.000 . 2 . . . . . 48 LYS HG3 . 50302 1 494 . 1 . 1 49 49 LYS HD2 H 1 1.702 0.000 . 1 . . . . . 48 LYS HD2 . 50302 1 495 . 1 . 1 49 49 LYS HD3 H 1 1.702 0.000 . 1 . . . . . 48 LYS HD3 . 50302 1 496 . 1 . 1 49 49 LYS HE2 H 1 3.003 0.000 . 1 . . . . . 48 LYS HE2 . 50302 1 497 . 1 . 1 49 49 LYS HE3 H 1 3.003 0.000 . 1 . . . . . 48 LYS HE3 . 50302 1 498 . 1 . 1 49 49 LYS C C 13 175.154 0.000 . 1 . . . . . 48 LYS C . 50302 1 499 . 1 . 1 49 49 LYS CA C 13 55.891 0.011 . 1 . . . . . 48 LYS CA . 50302 1 500 . 1 . 1 49 49 LYS CB C 13 30.875 0.041 . 1 . . . . . 48 LYS CB . 50302 1 501 . 1 . 1 49 49 LYS CG C 13 24.853 0.000 . 1 . . . . . 48 LYS CG . 50302 1 502 . 1 . 1 49 49 LYS CD C 13 29.090 0.001 . 1 . . . . . 48 LYS CD . 50302 1 503 . 1 . 1 49 49 LYS CE C 13 42.134 0.000 . 1 . . . . . 48 LYS CE . 50302 1 504 . 1 . 1 49 49 LYS N N 15 119.346 0.095 . 1 . . . . . 48 LYS N . 50302 1 505 . 1 . 1 50 50 VAL H H 1 7.934 0.012 . 1 . . . . . 49 VAL H . 50302 1 506 . 1 . 1 50 50 VAL HA H 1 4.365 0.010 . 1 . . . . . 49 VAL HA . 50302 1 507 . 1 . 1 50 50 VAL HB H 1 2.133 0.000 . 1 . . . . . 49 VAL HB . 50302 1 508 . 1 . 1 50 50 VAL HG11 H 1 1.013 0.000 . 2 . . . . . 49 VAL HG11 . 50302 1 509 . 1 . 1 50 50 VAL HG12 H 1 1.013 0.000 . 2 . . . . . 49 VAL HG12 . 50302 1 510 . 1 . 1 50 50 VAL HG13 H 1 1.013 0.000 . 2 . . . . . 49 VAL HG13 . 50302 1 511 . 1 . 1 50 50 VAL HG21 H 1 1.083 0.000 . 2 . . . . . 49 VAL HG21 . 50302 1 512 . 1 . 1 50 50 VAL HG22 H 1 1.083 0.000 . 2 . . . . . 49 VAL HG22 . 50302 1 513 . 1 . 1 50 50 VAL HG23 H 1 1.083 0.000 . 2 . . . . . 49 VAL HG23 . 50302 1 514 . 1 . 1 50 50 VAL C C 13 175.303 0.000 . 1 . . . . . 49 VAL C . 50302 1 515 . 1 . 1 50 50 VAL CA C 13 61.039 0.037 . 1 . . . . . 49 VAL CA . 50302 1 516 . 1 . 1 50 50 VAL CB C 13 34.664 0.001 . 1 . . . . . 49 VAL CB . 50302 1 517 . 1 . 1 50 50 VAL CG1 C 13 21.448 0.001 . 2 . . . . . 49 VAL CG1 . 50302 1 518 . 1 . 1 50 50 VAL CG2 C 13 22.445 0.001 . 2 . . . . . 49 VAL CG2 . 50302 1 519 . 1 . 1 50 50 VAL N N 15 122.222 0.038 . 1 . . . . . 49 VAL N . 50302 1 520 . 1 . 1 51 51 GLU H H 1 8.476 0.007 . 1 . . . . . 50 GLU H . 50302 1 521 . 1 . 1 51 51 GLU HA H 1 4.483 0.000 . 1 . . . . . 50 GLU HA . 50302 1 522 . 1 . 1 51 51 GLU HB2 H 1 0.743 0.015 . 2 . . . . . 50 GLU HB2 . 50302 1 523 . 1 . 1 51 51 GLU HB3 H 1 1.580 0.012 . 2 . . . . . 50 GLU HB3 . 50302 1 524 . 1 . 1 51 51 GLU HG2 H 1 2.043 0.000 . 2 . . . . . 50 GLU HG2 . 50302 1 525 . 1 . 1 51 51 GLU HG3 H 1 2.059 0.000 . 2 . . . . . 50 GLU HG3 . 50302 1 526 . 1 . 1 51 51 GLU C C 13 174.586 0.000 . 1 . . . . . 50 GLU C . 50302 1 527 . 1 . 1 51 51 GLU CA C 13 54.426 0.005 . 1 . . . . . 50 GLU CA . 50302 1 528 . 1 . 1 51 51 GLU CB C 13 32.473 0.032 . 1 . . . . . 50 GLU CB . 50302 1 529 . 1 . 1 51 51 GLU CG C 13 36.248 0.000 . 1 . . . . . 50 GLU CG . 50302 1 530 . 1 . 1 51 51 GLU N N 15 125.316 0.056 . 1 . . . . . 50 GLU N . 50302 1 531 . 1 . 1 52 52 HIS H H 1 8.149 0.005 . 1 . . . . . 51 HIS H . 50302 1 532 . 1 . 1 52 52 HIS HA H 1 5.534 0.000 . 1 . . . . . 51 HIS HA . 50302 1 533 . 1 . 1 52 52 HIS HB2 H 1 1.998 0.000 . 2 . . . . . 51 HIS HB2 . 50302 1 534 . 1 . 1 52 52 HIS HB3 H 1 2.441 0.000 . 2 . . . . . 51 HIS HB3 . 50302 1 535 . 1 . 1 52 52 HIS C C 13 175.723 0.000 . 1 . . . . . 51 HIS C . 50302 1 536 . 1 . 1 52 52 HIS CA C 13 53.728 0.003 . 1 . . . . . 51 HIS CA . 50302 1 537 . 1 . 1 52 52 HIS CB C 13 30.582 0.000 . 1 . . . . . 51 HIS CB . 50302 1 538 . 1 . 1 52 52 HIS N N 15 111.818 0.043 . 1 . . . . . 51 HIS N . 50302 1 539 . 1 . 1 53 53 SER H H 1 9.181 0.004 . 1 . . . . . 52 SER H . 50302 1 540 . 1 . 1 53 53 SER C C 13 174.934 0.000 . 1 . . . . . 52 SER C . 50302 1 541 . 1 . 1 53 53 SER CA C 13 57.638 0.055 . 1 . . . . . 52 SER CA . 50302 1 542 . 1 . 1 53 53 SER CB C 13 65.609 0.000 . 1 . . . . . 52 SER CB . 50302 1 543 . 1 . 1 53 53 SER N N 15 116.909 0.050 . 1 . . . . . 52 SER N . 50302 1 544 . 1 . 1 54 54 ASP H H 1 8.685 0.008 . 1 . . . . . 53 ASP H . 50302 1 545 . 1 . 1 54 54 ASP HA H 1 4.781 0.012 . 1 . . . . . 53 ASP HA . 50302 1 546 . 1 . 1 54 54 ASP HB2 H 1 2.553 0.000 . 2 . . . . . 53 ASP HB2 . 50302 1 547 . 1 . 1 54 54 ASP HB3 H 1 2.731 0.000 . 2 . . . . . 53 ASP HB3 . 50302 1 548 . 1 . 1 54 54 ASP C C 13 177.446 0.000 . 1 . . . . . 53 ASP C . 50302 1 549 . 1 . 1 54 54 ASP CA C 13 54.701 0.048 . 1 . . . . . 53 ASP CA . 50302 1 550 . 1 . 1 54 54 ASP CB C 13 40.930 0.032 . 1 . . . . . 53 ASP CB . 50302 1 551 . 1 . 1 54 54 ASP N N 15 120.010 0.115 . 1 . . . . . 53 ASP N . 50302 1 552 . 1 . 1 55 55 LEU H H 1 8.860 0.004 . 1 . . . . . 54 LEU H . 50302 1 553 . 1 . 1 55 55 LEU HA H 1 4.339 0.013 . 1 . . . . . 54 LEU HA . 50302 1 554 . 1 . 1 55 55 LEU HB2 H 1 1.679 0.017 . 2 . . . . . 54 LEU HB2 . 50302 1 555 . 1 . 1 55 55 LEU HB3 H 1 1.839 0.012 . 2 . . . . . 54 LEU HB3 . 50302 1 556 . 1 . 1 55 55 LEU HG H 1 1.71 0.001 . 1 . . . . . 54 LEU HG . 50302 1 557 . 1 . 1 55 55 LEU HD11 H 1 0.866 0.003 . 2 . . . . . 54 LEU HD11 . 50302 1 558 . 1 . 1 55 55 LEU HD12 H 1 0.866 0.003 . 2 . . . . . 54 LEU HD12 . 50302 1 559 . 1 . 1 55 55 LEU HD13 H 1 0.866 0.003 . 2 . . . . . 54 LEU HD13 . 50302 1 560 . 1 . 1 55 55 LEU HD21 H 1 1.069 0.000 . 2 . . . . . 54 LEU HD21 . 50302 1 561 . 1 . 1 55 55 LEU HD22 H 1 1.069 0.000 . 2 . . . . . 54 LEU HD22 . 50302 1 562 . 1 . 1 55 55 LEU HD23 H 1 1.069 0.000 . 2 . . . . . 54 LEU HD23 . 50302 1 563 . 1 . 1 55 55 LEU C C 13 176.911 0.000 . 1 . . . . . 54 LEU C . 50302 1 564 . 1 . 1 55 55 LEU CA C 13 56.684 0.071 . 1 . . . . . 54 LEU CA . 50302 1 565 . 1 . 1 55 55 LEU CB C 13 42.643 0.059 . 1 . . . . . 54 LEU CB . 50302 1 566 . 1 . 1 55 55 LEU CG C 13 27.002 0.001 . 1 . . . . . 54 LEU CG . 50302 1 567 . 1 . 1 55 55 LEU CD1 C 13 25.830 0.058 . 2 . . . . . 54 LEU CD1 . 50302 1 568 . 1 . 1 55 55 LEU CD2 C 13 24.137 0.000 . 2 . . . . . 54 LEU CD2 . 50302 1 569 . 1 . 1 55 55 LEU N N 15 126.175 0.140 . 1 . . . . . 54 LEU N . 50302 1 570 . 1 . 1 56 56 SER H H 1 8.120 0.015 . 1 . . . . . 55 SER H . 50302 1 571 . 1 . 1 56 56 SER HA H 1 4.646 0.000 . 1 . . . . . 55 SER HA . 50302 1 572 . 1 . 1 56 56 SER HB2 H 1 4.099 0.000 . 2 . . . . . 55 SER HB2 . 50302 1 573 . 1 . 1 56 56 SER HB3 H 1 4.471 0.000 . 2 . . . . . 55 SER HB3 . 50302 1 574 . 1 . 1 56 56 SER C C 13 171.367 0.000 . 1 . . . . . 55 SER C . 50302 1 575 . 1 . 1 56 56 SER CA C 13 57.518 0.029 . 1 . . . . . 55 SER CA . 50302 1 576 . 1 . 1 56 56 SER CB C 13 65.658 0.005 . 1 . . . . . 55 SER CB . 50302 1 577 . 1 . 1 56 56 SER N N 15 122.385 0.089 . 1 . . . . . 55 SER N . 50302 1 578 . 1 . 1 57 57 PHE H H 1 8.182 0.002 . 1 . . . . . 56 PHE H . 50302 1 579 . 1 . 1 57 57 PHE CA C 13 56.116 0.000 . 1 . . . . . 56 PHE CA . 50302 1 580 . 1 . 1 57 57 PHE N N 15 119.216 0.062 . 1 . . . . . 56 PHE N . 50302 1 581 . 1 . 1 58 58 SER C C 13 174.997 0.000 . 1 . . . . . 57 SER C . 50302 1 582 . 1 . 1 59 59 LYS H H 1 7.478 0.014 . 1 . . . . . 58 LYS H . 50302 1 583 . 1 . 1 59 59 LYS C C 13 177.061 0.000 . 1 . . . . . 58 LYS C . 50302 1 584 . 1 . 1 59 59 LYS N N 15 112.888 0.040 . 1 . . . . . 58 LYS N . 50302 1 585 . 1 . 1 60 60 ASP H H 1 7.730 0.009 . 1 . . . . . 59 ASP H . 50302 1 586 . 1 . 1 60 60 ASP N N 15 116.501 0.052 . 1 . . . . . 59 ASP N . 50302 1 587 . 1 . 1 63 63 PHE C C 13 174.972 0.000 . 1 . . . . . 62 PHE C . 50302 1 588 . 1 . 1 63 63 PHE CA C 13 58.612 0.000 . 1 . . . . . 62 PHE CA . 50302 1 589 . 1 . 1 64 64 TYR H H 1 8.231 0.007 . 1 . . . . . 63 TYR H . 50302 1 590 . 1 . 1 64 64 TYR HA H 1 5.445 0.000 . 1 . . . . . 63 TYR HA . 50302 1 591 . 1 . 1 64 64 TYR HB2 H 1 3.205 0.000 . 1 . . . . . 63 TYR HB2 . 50302 1 592 . 1 . 1 64 64 TYR HB3 H 1 3.205 0.000 . 1 . . . . . 63 TYR HB3 . 50302 1 593 . 1 . 1 64 64 TYR C C 13 174.694 0.000 . 1 . . . . . 63 TYR C . 50302 1 594 . 1 . 1 64 64 TYR CA C 13 56.502 0.235 . 1 . . . . . 63 TYR CA . 50302 1 595 . 1 . 1 64 64 TYR CB C 13 40.867 0.000 . 1 . . . . . 63 TYR CB . 50302 1 596 . 1 . 1 64 64 TYR N N 15 111.555 0.098 . 1 . . . . . 63 TYR N . 50302 1 597 . 1 . 1 65 65 LEU H H 1 9.207 0.005 . 1 . . . . . 64 LEU H . 50302 1 598 . 1 . 1 65 65 LEU HA H 1 3.619 0.000 . 1 . . . . . 64 LEU HA . 50302 1 599 . 1 . 1 65 65 LEU HB2 H 1 0.787 0.001 . 1 . . . . . 64 LEU HB2 . 50302 1 600 . 1 . 1 65 65 LEU HB3 H 1 0.787 0.001 . 1 . . . . . 64 LEU HB3 . 50302 1 601 . 1 . 1 65 65 LEU C C 13 173.039 0.000 . 1 . . . . . 64 LEU C . 50302 1 602 . 1 . 1 65 65 LEU CA C 13 55.757 0.023 . 1 . . . . . 64 LEU CA . 50302 1 603 . 1 . 1 65 65 LEU CB C 13 41.576 0.017 . 1 . . . . . 64 LEU CB . 50302 1 604 . 1 . 1 65 65 LEU CG C 13 25.992 0.000 . 1 . . . . . 64 LEU CG . 50302 1 605 . 1 . 1 65 65 LEU CD1 C 13 20.585 0.000 . 1 . . . . . 64 LEU CD1 . 50302 1 606 . 1 . 1 65 65 LEU CD2 C 13 20.585 0.000 . 1 . . . . . 64 LEU CD2 . 50302 1 607 . 1 . 1 65 65 LEU N N 15 119.927 0.034 . 1 . . . . . 64 LEU N . 50302 1 608 . 1 . 1 66 66 LEU H H 1 8.203 0.008 . 1 . . . . . 65 LEU H . 50302 1 609 . 1 . 1 66 66 LEU HA H 1 5.473 0.011 . 1 . . . . . 65 LEU HA . 50302 1 610 . 1 . 1 66 66 LEU HB2 H 1 1.611 0.000 . 2 . . . . . 65 LEU HB2 . 50302 1 611 . 1 . 1 66 66 LEU HB3 H 1 2.000 0.003 . 2 . . . . . 65 LEU HB3 . 50302 1 612 . 1 . 1 66 66 LEU HG H 1 1.045 0.001 . 1 . . . . . 65 LEU HG . 50302 1 613 . 1 . 1 66 66 LEU HD11 H 1 0.780 0.000 . 2 . . . . . 65 LEU HD11 . 50302 1 614 . 1 . 1 66 66 LEU HD12 H 1 0.780 0.000 . 2 . . . . . 65 LEU HD12 . 50302 1 615 . 1 . 1 66 66 LEU HD13 H 1 0.780 0.000 . 2 . . . . . 65 LEU HD13 . 50302 1 616 . 1 . 1 66 66 LEU HD21 H 1 1.547 0.000 . 2 . . . . . 65 LEU HD21 . 50302 1 617 . 1 . 1 66 66 LEU HD22 H 1 1.547 0.000 . 2 . . . . . 65 LEU HD22 . 50302 1 618 . 1 . 1 66 66 LEU HD23 H 1 1.547 0.000 . 2 . . . . . 65 LEU HD23 . 50302 1 619 . 1 . 1 66 66 LEU C C 13 175.697 0.000 . 1 . . . . . 65 LEU C . 50302 1 620 . 1 . 1 66 66 LEU CA C 13 54.034 0.045 . 1 . . . . . 65 LEU CA . 50302 1 621 . 1 . 1 66 66 LEU CB C 13 46.726 0.013 . 1 . . . . . 65 LEU CB . 50302 1 622 . 1 . 1 66 66 LEU CG C 13 23.799 0.020 . 1 . . . . . 65 LEU CG . 50302 1 623 . 1 . 1 66 66 LEU CD1 C 13 25.812 0.001 . 2 . . . . . 65 LEU CD1 . 50302 1 624 . 1 . 1 66 66 LEU CD2 C 13 27.965 0.001 . 2 . . . . . 65 LEU CD2 . 50302 1 625 . 1 . 1 66 66 LEU N N 15 122.112 0.064 . 1 . . . . . 65 LEU N . 50302 1 626 . 1 . 1 67 67 TYR H H 1 9.148 0.006 . 1 . . . . . 66 TYR H . 50302 1 627 . 1 . 1 67 67 TYR HA H 1 5.393 0.000 . 1 . . . . . 66 TYR HA . 50302 1 628 . 1 . 1 67 67 TYR HB2 H 1 2.661 0.000 . 2 . . . . . 66 TYR HB2 . 50302 1 629 . 1 . 1 67 67 TYR HB3 H 1 3.070 0.000 . 2 . . . . . 66 TYR HB3 . 50302 1 630 . 1 . 1 67 67 TYR C C 13 175.596 0.000 . 1 . . . . . 66 TYR C . 50302 1 631 . 1 . 1 67 67 TYR CA C 13 56.972 0.030 . 1 . . . . . 66 TYR CA . 50302 1 632 . 1 . 1 67 67 TYR CB C 13 41.986 0.000 . 1 . . . . . 66 TYR CB . 50302 1 633 . 1 . 1 67 67 TYR N N 15 127.130 0.119 . 1 . . . . . 66 TYR N . 50302 1 634 . 1 . 1 68 68 TYR H H 1 8.967 0.009 . 1 . . . . . 67 TYR H . 50302 1 635 . 1 . 1 68 68 TYR HA H 1 6.001 0.000 . 1 . . . . . 67 TYR HA . 50302 1 636 . 1 . 1 68 68 TYR HB2 H 1 2.629 0.000 . 2 . . . . . 67 TYR HB2 . 50302 1 637 . 1 . 1 68 68 TYR HB3 H 1 3.256 0.000 . 2 . . . . . 67 TYR HB3 . 50302 1 638 . 1 . 1 68 68 TYR C C 13 174.173 0.000 . 1 . . . . . 67 TYR C . 50302 1 639 . 1 . 1 68 68 TYR CA C 13 55.984 0.002 . 1 . . . . . 67 TYR CA . 50302 1 640 . 1 . 1 68 68 TYR CB C 13 41.101 0.000 . 1 . . . . . 67 TYR CB . 50302 1 641 . 1 . 1 68 68 TYR N N 15 116.673 0.042 . 1 . . . . . 67 TYR N . 50302 1 642 . 1 . 1 69 69 THR H H 1 8.322 0.006 . 1 . . . . . 68 THR H . 50302 1 643 . 1 . 1 69 69 THR HA H 1 4.871 0.015 . 1 . . . . . 68 THR HA . 50302 1 644 . 1 . 1 69 69 THR HB H 1 4.114 0.014 . 1 . . . . . 68 THR HB . 50302 1 645 . 1 . 1 69 69 THR HG21 H 1 0.929 0.000 . 1 . . . . . 68 THR HG21 . 50302 1 646 . 1 . 1 69 69 THR HG22 H 1 0.929 0.000 . 1 . . . . . 68 THR HG22 . 50302 1 647 . 1 . 1 69 69 THR HG23 H 1 0.929 0.000 . 1 . . . . . 68 THR HG23 . 50302 1 648 . 1 . 1 69 69 THR C C 13 172.007 0.000 . 1 . . . . . 68 THR C . 50302 1 649 . 1 . 1 69 69 THR CA C 13 60.169 0.047 . 1 . . . . . 68 THR CA . 50302 1 650 . 1 . 1 69 69 THR CB C 13 70.135 0.041 . 1 . . . . . 68 THR CB . 50302 1 651 . 1 . 1 69 69 THR CG2 C 13 19.056 0.000 . 1 . . . . . 68 THR CG2 . 50302 1 652 . 1 . 1 69 69 THR N N 15 111.832 0.048 . 1 . . . . . 68 THR N . 50302 1 653 . 1 . 1 70 70 GLU H H 1 8.577 0.006 . 1 . . . . . 69 GLU H . 50302 1 654 . 1 . 1 70 70 GLU HA H 1 4.228 0.014 . 1 . . . . . 69 GLU HA . 50302 1 655 . 1 . 1 70 70 GLU HB2 H 1 1.707 0.000 . 2 . . . . . 69 GLU HB2 . 50302 1 656 . 1 . 1 70 70 GLU HB3 H 1 1.830 0.017 . 2 . . . . . 69 GLU HB3 . 50302 1 657 . 1 . 1 70 70 GLU HG2 H 1 1.881 0.000 . 1 . . . . . 69 GLU HG2 . 50302 1 658 . 1 . 1 70 70 GLU HG3 H 1 1.881 0.000 . 1 . . . . . 69 GLU HG3 . 50302 1 659 . 1 . 1 70 70 GLU C C 13 176.330 0.000 . 1 . . . . . 69 GLU C . 50302 1 660 . 1 . 1 70 70 GLU CA C 13 56.787 0.016 . 1 . . . . . 69 GLU CA . 50302 1 661 . 1 . 1 70 70 GLU CB C 13 29.920 0.122 . 1 . . . . . 69 GLU CB . 50302 1 662 . 1 . 1 70 70 GLU CG C 13 36.166 0.001 . 1 . . . . . 69 GLU CG . 50302 1 663 . 1 . 1 70 70 GLU N N 15 130.195 0.036 . 1 . . . . . 69 GLU N . 50302 1 664 . 1 . 1 71 71 PHE H H 1 8.767 0.010 . 1 . . . . . 70 PHE H . 50302 1 665 . 1 . 1 71 71 PHE HA H 1 4.828 0.000 . 1 . . . . . 70 PHE HA . 50302 1 666 . 1 . 1 71 71 PHE HB2 H 1 2.678 0.000 . 2 . . . . . 70 PHE HB2 . 50302 1 667 . 1 . 1 71 71 PHE HB3 H 1 2.837 0.000 . 2 . . . . . 70 PHE HB3 . 50302 1 668 . 1 . 1 71 71 PHE C C 13 172.318 0.000 . 1 . . . . . 70 PHE C . 50302 1 669 . 1 . 1 71 71 PHE CA C 13 55.331 0.019 . 1 . . . . . 70 PHE CA . 50302 1 670 . 1 . 1 71 71 PHE CB C 13 41.042 0.000 . 1 . . . . . 70 PHE CB . 50302 1 671 . 1 . 1 71 71 PHE N N 15 125.873 0.100 . 1 . . . . . 70 PHE N . 50302 1 672 . 1 . 1 72 72 THR H H 1 8.232 0.012 . 1 . . . . . 71 THR H . 50302 1 673 . 1 . 1 72 72 THR CA C 13 58.498 0.000 . 1 . . . . . 71 THR CA . 50302 1 674 . 1 . 1 72 72 THR N N 15 117.251 0.118 . 1 . . . . . 71 THR N . 50302 1 675 . 1 . 1 73 73 PRO HA H 1 4.508 0.000 . 1 . . . . . 72 PRO HA . 50302 1 676 . 1 . 1 73 73 PRO HB2 H 1 2.186 0.000 . 2 . . . . . 72 PRO HB2 . 50302 1 677 . 1 . 1 73 73 PRO HB3 H 1 2.330 0.000 . 2 . . . . . 72 PRO HB3 . 50302 1 678 . 1 . 1 73 73 PRO C C 13 175.746 0.000 . 1 . . . . . 72 PRO C . 50302 1 679 . 1 . 1 74 74 THR H H 1 7.889 0.012 . 1 . . . . . 73 THR H . 50302 1 680 . 1 . 1 74 74 THR HA H 1 4.663 0.000 . 1 . . . . . 73 THR HA . 50302 1 681 . 1 . 1 74 74 THR N N 15 111.217 0.089 . 1 . . . . . 73 THR N . 50302 1 682 . 1 . 1 75 75 GLU H H 1 9.134 0.001 . 1 . . . . . 74 GLU H . 50302 1 683 . 1 . 1 75 75 GLU HA H 1 4.202 0.000 . 1 . . . . . 74 GLU HA . 50302 1 684 . 1 . 1 75 75 GLU HB2 H 1 2.091 0.000 . 1 . . . . . 74 GLU HB2 . 50302 1 685 . 1 . 1 75 75 GLU N N 15 120.370 0.065 . 1 . . . . . 74 GLU N . 50302 1 686 . 1 . 1 76 76 LYS H H 1 8.030 0.004 . 1 . . . . . 75 LYS H . 50302 1 687 . 1 . 1 76 76 LYS HA H 1 4.356 0.000 . 1 . . . . . 75 LYS HA . 50302 1 688 . 1 . 1 76 76 LYS HB2 H 1 1.769 0.010 . 2 . . . . . 75 LYS HB2 . 50302 1 689 . 1 . 1 76 76 LYS HB3 H 1 1.929 0.010 . 2 . . . . . 75 LYS HB3 . 50302 1 690 . 1 . 1 76 76 LYS HG2 H 1 1.363 0.000 . 2 . . . . . 75 LYS HG2 . 50302 1 691 . 1 . 1 76 76 LYS HG3 H 1 1.410 0.000 . 2 . . . . . 75 LYS HG3 . 50302 1 692 . 1 . 1 76 76 LYS HD2 H 1 1.651 0.000 . 1 . . . . . 75 LYS HD2 . 50302 1 693 . 1 . 1 76 76 LYS HD3 H 1 1.651 0.000 . 1 . . . . . 75 LYS HD3 . 50302 1 694 . 1 . 1 76 76 LYS HE2 H 1 2.972 0.000 . 1 . . . . . 75 LYS HE2 . 50302 1 695 . 1 . 1 76 76 LYS HE3 H 1 2.972 0.000 . 1 . . . . . 75 LYS HE3 . 50302 1 696 . 1 . 1 76 76 LYS C C 13 176.806 0.000 . 1 . . . . . 75 LYS C . 50302 1 697 . 1 . 1 76 76 LYS CA C 13 56.563 0.019 . 1 . . . . . 75 LYS CA . 50302 1 698 . 1 . 1 76 76 LYS CB C 13 32.965 0.030 . 1 . . . . . 75 LYS CB . 50302 1 699 . 1 . 1 76 76 LYS CG C 13 25.285 0.000 . 1 . . . . . 75 LYS CG . 50302 1 700 . 1 . 1 76 76 LYS CD C 13 29.091 0.000 . 1 . . . . . 75 LYS CD . 50302 1 701 . 1 . 1 76 76 LYS CE C 13 42.147 0.000 . 1 . . . . . 75 LYS CE . 50302 1 702 . 1 . 1 76 76 LYS N N 15 114.839 0.062 . 1 . . . . . 75 LYS N . 50302 1 703 . 1 . 1 77 77 ASN H H 1 7.319 0.017 . 1 . . . . . 76 ASN H . 50302 1 704 . 1 . 1 77 77 ASN HA H 1 5.221 0.000 . 1 . . . . . 76 ASN HA . 50302 1 705 . 1 . 1 77 77 ASN HB2 H 1 2.155 0.000 . 2 . . . . . 76 ASN HB2 . 50302 1 706 . 1 . 1 77 77 ASN HB3 H 1 2.972 0.000 . 2 . . . . . 76 ASN HB3 . 50302 1 707 . 1 . 1 77 77 ASN C C 13 174.645 0.000 . 1 . . . . . 76 ASN C . 50302 1 708 . 1 . 1 77 77 ASN CA C 13 52.998 0.006 . 1 . . . . . 76 ASN CA . 50302 1 709 . 1 . 1 77 77 ASN CB C 13 40.875 0.000 . 1 . . . . . 76 ASN CB . 50302 1 710 . 1 . 1 77 77 ASN N N 15 116.755 0.049 . 1 . . . . . 76 ASN N . 50302 1 711 . 1 . 1 78 78 GLU H H 1 8.522 0.013 . 1 . . . . . 77 GLU H . 50302 1 712 . 1 . 1 78 78 GLU HA H 1 4.796 0.000 . 1 . . . . . 77 GLU HA . 50302 1 713 . 1 . 1 78 78 GLU HB2 H 1 1.936 0.005 . 2 . . . . . 77 GLU HB2 . 50302 1 714 . 1 . 1 78 78 GLU HB3 H 1 2.030 0.004 . 2 . . . . . 77 GLU HB3 . 50302 1 715 . 1 . 1 78 78 GLU HG2 H 1 2.098 0.000 . 2 . . . . . 77 GLU HG2 . 50302 1 716 . 1 . 1 78 78 GLU HG3 H 1 2.329 0.000 . 2 . . . . . 77 GLU HG3 . 50302 1 717 . 1 . 1 78 78 GLU C C 13 175.506 0.000 . 1 . . . . . 77 GLU C . 50302 1 718 . 1 . 1 78 78 GLU CA C 13 54.893 0.004 . 1 . . . . . 77 GLU CA . 50302 1 719 . 1 . 1 78 78 GLU CB C 13 32.803 0.031 . 1 . . . . . 77 GLU CB . 50302 1 720 . 1 . 1 78 78 GLU CG C 13 36.611 0.000 . 1 . . . . . 77 GLU CG . 50302 1 721 . 1 . 1 78 78 GLU N N 15 122.204 0.037 . 1 . . . . . 77 GLU N . 50302 1 722 . 1 . 1 79 79 TYR H H 1 9.570 0.006 . 1 . . . . . 78 TYR H . 50302 1 723 . 1 . 1 79 79 TYR HA H 1 5.630 0.012 . 1 . . . . . 78 TYR HA . 50302 1 724 . 1 . 1 79 79 TYR HB2 H 1 2.796 0.000 . 2 . . . . . 78 TYR HB2 . 50302 1 725 . 1 . 1 79 79 TYR HB3 H 1 2.828 0.000 . 2 . . . . . 78 TYR HB3 . 50302 1 726 . 1 . 1 79 79 TYR C C 13 175.732 0.000 . 1 . . . . . 78 TYR C . 50302 1 727 . 1 . 1 79 79 TYR CA C 13 56.783 0.046 . 1 . . . . . 78 TYR CA . 50302 1 728 . 1 . 1 79 79 TYR CB C 13 42.682 0.000 . 1 . . . . . 78 TYR CB . 50302 1 729 . 1 . 1 79 79 TYR N N 15 123.761 0.045 . 1 . . . . . 78 TYR N . 50302 1 730 . 1 . 1 80 80 ALA H H 1 8.807 0.009 . 1 . . . . . 79 ALA H . 50302 1 731 . 1 . 1 80 80 ALA HA H 1 5.067 0.000 . 1 . . . . . 79 ALA HA . 50302 1 732 . 1 . 1 80 80 ALA HB1 H 1 1.221 0.000 . 1 . . . . . 79 ALA HB1 . 50302 1 733 . 1 . 1 80 80 ALA HB2 H 1 1.221 0.000 . 1 . . . . . 79 ALA HB2 . 50302 1 734 . 1 . 1 80 80 ALA HB3 H 1 1.221 0.000 . 1 . . . . . 79 ALA HB3 . 50302 1 735 . 1 . 1 80 80 ALA C C 13 174.156 0.000 . 1 . . . . . 79 ALA C . 50302 1 736 . 1 . 1 80 80 ALA CA C 13 51.116 0.001 . 1 . . . . . 79 ALA CA . 50302 1 737 . 1 . 1 80 80 ALA CB C 13 24.358 0.000 . 1 . . . . . 79 ALA CB . 50302 1 738 . 1 . 1 80 80 ALA N N 15 121.481 0.035 . 1 . . . . . 79 ALA N . 50302 1 739 . 1 . 1 81 81 CYS H H 1 9.135 0.005 . 1 . . . . . 80 CYS H . 50302 1 740 . 1 . 1 81 81 CYS HA H 1 5.149 0.000 . 1 . . . . . 80 CYS HA . 50302 1 741 . 1 . 1 81 81 CYS HB2 H 1 2.644 0.000 . 2 . . . . . 80 CYS HB2 . 50302 1 742 . 1 . 1 81 81 CYS HB3 H 1 3.065 0.000 . 2 . . . . . 80 CYS HB3 . 50302 1 743 . 1 . 1 81 81 CYS C C 13 171.779 0.000 . 1 . . . . . 80 CYS C . 50302 1 744 . 1 . 1 81 81 CYS CA C 13 52.988 0.009 . 1 . . . . . 80 CYS CA . 50302 1 745 . 1 . 1 81 81 CYS CB C 13 43.472 0.000 . 1 . . . . . 80 CYS CB . 50302 1 746 . 1 . 1 81 81 CYS N N 15 119.850 0.043 . 1 . . . . . 80 CYS N . 50302 1 747 . 1 . 1 82 82 ARG H H 1 9.450 0.008 . 1 . . . . . 81 ARG H . 50302 1 748 . 1 . 1 82 82 ARG HA H 1 5.420 0.000 . 1 . . . . . 81 ARG HA . 50302 1 749 . 1 . 1 82 82 ARG HB2 H 1 1.176 0.020 . 2 . . . . . 81 ARG HB2 . 50302 1 750 . 1 . 1 82 82 ARG HB3 H 1 1.800 0.000 . 2 . . . . . 81 ARG HB3 . 50302 1 751 . 1 . 1 82 82 ARG C C 13 174.544 0.000 . 1 . . . . . 81 ARG C . 50302 1 752 . 1 . 1 82 82 ARG CA C 13 53.859 0.010 . 1 . . . . . 81 ARG CA . 50302 1 753 . 1 . 1 82 82 ARG CB C 13 33.926 0.056 . 1 . . . . . 81 ARG CB . 50302 1 754 . 1 . 1 82 82 ARG CG C 13 26.372 0.000 . 1 . . . . . 81 ARG CG . 50302 1 755 . 1 . 1 82 82 ARG CD C 13 43.676 0.000 . 1 . . . . . 81 ARG CD . 50302 1 756 . 1 . 1 82 82 ARG N N 15 128.484 0.028 . 1 . . . . . 81 ARG N . 50302 1 757 . 1 . 1 83 83 VAL H H 1 9.079 0.004 . 1 . . . . . 82 VAL H . 50302 1 758 . 1 . 1 83 83 VAL HA H 1 4.950 0.011 . 1 . . . . . 82 VAL HA . 50302 1 759 . 1 . 1 83 83 VAL HB H 1 1.680 0.000 . 1 . . . . . 82 VAL HB . 50302 1 760 . 1 . 1 83 83 VAL HG11 H 1 0.576 0.000 . 2 . . . . . 82 VAL HG11 . 50302 1 761 . 1 . 1 83 83 VAL HG12 H 1 0.576 0.000 . 2 . . . . . 82 VAL HG12 . 50302 1 762 . 1 . 1 83 83 VAL HG13 H 1 0.576 0.000 . 2 . . . . . 82 VAL HG13 . 50302 1 763 . 1 . 1 83 83 VAL HG21 H 1 0.787 0.000 . 2 . . . . . 82 VAL HG21 . 50302 1 764 . 1 . 1 83 83 VAL HG22 H 1 0.787 0.000 . 2 . . . . . 82 VAL HG22 . 50302 1 765 . 1 . 1 83 83 VAL HG23 H 1 0.787 0.000 . 2 . . . . . 82 VAL HG23 . 50302 1 766 . 1 . 1 83 83 VAL C C 13 173.894 0.000 . 1 . . . . . 82 VAL C . 50302 1 767 . 1 . 1 83 83 VAL CA C 13 60.388 0.040 . 1 . . . . . 82 VAL CA . 50302 1 768 . 1 . 1 83 83 VAL CB C 13 35.793 0.001 . 1 . . . . . 82 VAL CB . 50302 1 769 . 1 . 1 83 83 VAL CG1 C 13 21.531 0.000 . 2 . . . . . 82 VAL CG1 . 50302 1 770 . 1 . 1 83 83 VAL CG2 C 13 23.176 0.000 . 2 . . . . . 82 VAL CG2 . 50302 1 771 . 1 . 1 83 83 VAL N N 15 127.945 0.068 . 1 . . . . . 82 VAL N . 50302 1 772 . 1 . 1 84 84 ASN H H 1 9.071 0.006 . 1 . . . . . 83 ASN H . 50302 1 773 . 1 . 1 84 84 ASN HA H 1 5.220 0.000 . 1 . . . . . 83 ASN HA . 50302 1 774 . 1 . 1 84 84 ASN HB2 H 1 2.414 0.000 . 2 . . . . . 83 ASN HB2 . 50302 1 775 . 1 . 1 84 84 ASN HB3 H 1 2.825 0.000 . 2 . . . . . 83 ASN HB3 . 50302 1 776 . 1 . 1 84 84 ASN C C 13 173.424 0.000 . 1 . . . . . 83 ASN C . 50302 1 777 . 1 . 1 84 84 ASN CA C 13 51.251 0.005 . 1 . . . . . 83 ASN CA . 50302 1 778 . 1 . 1 84 84 ASN CB C 13 41.610 0.000 . 1 . . . . . 83 ASN CB . 50302 1 779 . 1 . 1 84 84 ASN N N 15 123.592 0.039 . 1 . . . . . 83 ASN N . 50302 1 780 . 1 . 1 85 85 HIS H H 1 7.739 0.012 . 1 . . . . . 84 HIS H . 50302 1 781 . 1 . 1 85 85 HIS HA H 1 4.558 0.000 . 1 . . . . . 84 HIS HA . 50302 1 782 . 1 . 1 85 85 HIS HB2 H 1 2.431 0.000 . 2 . . . . . 84 HIS HB2 . 50302 1 783 . 1 . 1 85 85 HIS HB3 H 1 2.914 0.000 . 2 . . . . . 84 HIS HB3 . 50302 1 784 . 1 . 1 85 85 HIS C C 13 175.761 0.000 . 1 . . . . . 84 HIS C . 50302 1 785 . 1 . 1 85 85 HIS CA C 13 57.078 0.007 . 1 . . . . . 84 HIS CA . 50302 1 786 . 1 . 1 85 85 HIS CB C 13 36.182 0.000 . 1 . . . . . 84 HIS CB . 50302 1 787 . 1 . 1 85 85 HIS N N 15 122.899 0.037 . 1 . . . . . 84 HIS N . 50302 1 788 . 1 . 1 86 86 VAL H H 1 8.093 0.005 . 1 . . . . . 85 VAL H . 50302 1 789 . 1 . 1 86 86 VAL HA H 1 3.973 0.010 . 1 . . . . . 85 VAL HA . 50302 1 790 . 1 . 1 86 86 VAL HB H 1 1.983 0.000 . 1 . . . . . 85 VAL HB . 50302 1 791 . 1 . 1 86 86 VAL HG11 H 1 0.587 0.000 . 2 . . . . . 85 VAL HG11 . 50302 1 792 . 1 . 1 86 86 VAL HG12 H 1 0.587 0.000 . 2 . . . . . 85 VAL HG12 . 50302 1 793 . 1 . 1 86 86 VAL HG13 H 1 0.587 0.000 . 2 . . . . . 85 VAL HG13 . 50302 1 794 . 1 . 1 86 86 VAL HG21 H 1 0.859 0.000 . 2 . . . . . 85 VAL HG21 . 50302 1 795 . 1 . 1 86 86 VAL HG22 H 1 0.859 0.000 . 2 . . . . . 85 VAL HG22 . 50302 1 796 . 1 . 1 86 86 VAL HG23 H 1 0.859 0.000 . 2 . . . . . 85 VAL HG23 . 50302 1 797 . 1 . 1 86 86 VAL C C 13 175.873 0.000 . 1 . . . . . 85 VAL C . 50302 1 798 . 1 . 1 86 86 VAL CA C 13 64.509 0.016 . 1 . . . . . 85 VAL CA . 50302 1 799 . 1 . 1 86 86 VAL CB C 13 31.261 0.000 . 1 . . . . . 85 VAL CB . 50302 1 800 . 1 . 1 86 86 VAL CG1 C 13 19.574 0.001 . 2 . . . . . 85 VAL CG1 . 50302 1 801 . 1 . 1 86 86 VAL CG2 C 13 20.654 0.001 . 2 . . . . . 85 VAL CG2 . 50302 1 802 . 1 . 1 86 86 VAL N N 15 125.075 0.110 . 1 . . . . . 85 VAL N . 50302 1 803 . 1 . 1 87 87 THR H H 1 7.529 0.006 . 1 . . . . . 86 THR H . 50302 1 804 . 1 . 1 87 87 THR HA H 1 4.163 0.012 . 1 . . . . . 86 THR HA . 50302 1 805 . 1 . 1 87 87 THR HB H 1 4.533 0.000 . 1 . . . . . 86 THR HB . 50302 1 806 . 1 . 1 87 87 THR HG21 H 1 1.465 0.000 . 1 . . . . . 86 THR HG21 . 50302 1 807 . 1 . 1 87 87 THR HG22 H 1 1.465 0.000 . 1 . . . . . 86 THR HG22 . 50302 1 808 . 1 . 1 87 87 THR HG23 H 1 1.465 0.000 . 1 . . . . . 86 THR HG23 . 50302 1 809 . 1 . 1 87 87 THR C C 13 175.170 0.000 . 1 . . . . . 86 THR C . 50302 1 810 . 1 . 1 87 87 THR CA C 13 63.238 0.029 . 1 . . . . . 86 THR CA . 50302 1 811 . 1 . 1 87 87 THR CB C 13 69.891 0.000 . 1 . . . . . 86 THR CB . 50302 1 812 . 1 . 1 87 87 THR CG2 C 13 23.600 0.000 . 1 . . . . . 86 THR CG2 . 50302 1 813 . 1 . 1 87 87 THR N N 15 110.666 0.054 . 1 . . . . . 86 THR N . 50302 1 814 . 1 . 1 88 88 LEU H H 1 8.113 0.015 . 1 . . . . . 87 LEU H . 50302 1 815 . 1 . 1 88 88 LEU CA C 13 53.462 0.000 . 1 . . . . . 87 LEU CA . 50302 1 816 . 1 . 1 88 88 LEU N N 15 123.431 0.071 . 1 . . . . . 87 LEU N . 50302 1 817 . 1 . 1 89 89 SER HA H 1 4.265 0.000 . 1 . . . . . 88 SER HA . 50302 1 818 . 1 . 1 89 89 SER HB2 H 1 3.977 0.000 . 1 . . . . . 88 SER HB2 . 50302 1 819 . 1 . 1 89 89 SER HB3 H 1 3.977 0.000 . 1 . . . . . 88 SER HB3 . 50302 1 820 . 1 . 1 89 89 SER C C 13 174.668 0.000 . 1 . . . . . 88 SER C . 50302 1 821 . 1 . 1 89 89 SER CA C 13 60.506 0.002 . 1 . . . . . 88 SER CA . 50302 1 822 . 1 . 1 89 89 SER CB C 13 63.094 0.000 . 1 . . . . . 88 SER CB . 50302 1 823 . 1 . 1 90 90 GLN H H 1 7.544 0.007 . 1 . . . . . 89 GLN H . 50302 1 824 . 1 . 1 90 90 GLN CA C 13 53.272 0.000 . 1 . . . . . 89 GLN CA . 50302 1 825 . 1 . 1 90 90 GLN N N 15 117.205 0.068 . 1 . . . . . 89 GLN N . 50302 1 826 . 1 . 1 91 91 PRO HA H 1 4.497 0.016 . 1 . . . . . 90 PRO HA . 50302 1 827 . 1 . 1 91 91 PRO HB2 H 1 1.514 0.000 . 2 . . . . . 90 PRO HB2 . 50302 1 828 . 1 . 1 91 91 PRO HB3 H 1 1.826 0.011 . 2 . . . . . 90 PRO HB3 . 50302 1 829 . 1 . 1 91 91 PRO HG2 H 1 1.747 0.000 . 2 . . . . . 90 PRO HG2 . 50302 1 830 . 1 . 1 91 91 PRO HG3 H 1 1.989 0.004 . 2 . . . . . 90 PRO HG3 . 50302 1 831 . 1 . 1 91 91 PRO HD2 H 1 3.491 0.000 . 2 . . . . . 90 PRO HD2 . 50302 1 832 . 1 . 1 91 91 PRO HD3 H 1 3.718 0.000 . 2 . . . . . 90 PRO HD3 . 50302 1 833 . 1 . 1 91 91 PRO C C 13 176.416 0.000 . 1 . . . . . 90 PRO C . 50302 1 834 . 1 . 1 91 91 PRO CA C 13 63.608 0.012 . 1 . . . . . 90 PRO CA . 50302 1 835 . 1 . 1 91 91 PRO CB C 13 31.895 0.057 . 1 . . . . . 90 PRO CB . 50302 1 836 . 1 . 1 91 91 PRO CG C 13 27.627 0.044 . 1 . . . . . 90 PRO CG . 50302 1 837 . 1 . 1 91 91 PRO CD C 13 50.029 0.000 . 1 . . . . . 90 PRO CD . 50302 1 838 . 1 . 1 92 92 LYS H H 1 8.808 0.005 . 1 . . . . . 91 LYS H . 50302 1 839 . 1 . 1 92 92 LYS HA H 1 4.532 0.000 . 1 . . . . . 91 LYS HA . 50302 1 840 . 1 . 1 92 92 LYS HB2 H 1 1.627 0.015 . 2 . . . . . 91 LYS HB2 . 50302 1 841 . 1 . 1 92 92 LYS HB3 H 1 1.745 0.009 . 2 . . . . . 91 LYS HB3 . 50302 1 842 . 1 . 1 92 92 LYS HG2 H 1 1.300 0.001 . 2 . . . . . 91 LYS HG2 . 50302 1 843 . 1 . 1 92 92 LYS HG3 H 1 1.385 0.000 . 2 . . . . . 91 LYS HG3 . 50302 1 844 . 1 . 1 92 92 LYS HD2 H 1 1.665 0.000 . 1 . . . . . 91 LYS HD2 . 50302 1 845 . 1 . 1 92 92 LYS HD3 H 1 1.665 0.000 . 1 . . . . . 91 LYS HD3 . 50302 1 846 . 1 . 1 92 92 LYS HE2 H 1 2.945 0.000 . 2 . . . . . 91 LYS HE2 . 50302 1 847 . 1 . 1 92 92 LYS HE3 H 1 2.994 0.000 . 2 . . . . . 91 LYS HE3 . 50302 1 848 . 1 . 1 92 92 LYS C C 13 175.193 0.000 . 1 . . . . . 91 LYS C . 50302 1 849 . 1 . 1 92 92 LYS CA C 13 55.092 0.009 . 1 . . . . . 91 LYS CA . 50302 1 850 . 1 . 1 92 92 LYS CB C 13 35.357 0.012 . 1 . . . . . 91 LYS CB . 50302 1 851 . 1 . 1 92 92 LYS CG C 13 25.426 0.031 . 1 . . . . . 91 LYS CG . 50302 1 852 . 1 . 1 92 92 LYS CD C 13 29.291 0.000 . 1 . . . . . 91 LYS CD . 50302 1 853 . 1 . 1 92 92 LYS CE C 13 42.063 0.000 . 1 . . . . . 91 LYS CE . 50302 1 854 . 1 . 1 92 92 LYS N N 15 125.524 0.056 . 1 . . . . . 91 LYS N . 50302 1 855 . 1 . 1 93 93 ILE H H 1 8.596 0.006 . 1 . . . . . 92 ILE H . 50302 1 856 . 1 . 1 93 93 ILE HA H 1 4.821 0.000 . 1 . . . . . 92 ILE HA . 50302 1 857 . 1 . 1 93 93 ILE HB H 1 1.682 0.012 . 1 . . . . . 92 ILE HB . 50302 1 858 . 1 . 1 93 93 ILE HG12 H 1 1.403 0.000 . 1 . . . . . 92 ILE HG12 . 50302 1 859 . 1 . 1 93 93 ILE HG13 H 1 1.403 0.000 . 1 . . . . . 92 ILE HG13 . 50302 1 860 . 1 . 1 93 93 ILE HG21 H 1 0.596 0.000 . 1 . . . . . 92 ILE HG21 . 50302 1 861 . 1 . 1 93 93 ILE HG22 H 1 0.596 0.000 . 1 . . . . . 92 ILE HG22 . 50302 1 862 . 1 . 1 93 93 ILE HG23 H 1 0.596 0.000 . 1 . . . . . 92 ILE HG23 . 50302 1 863 . 1 . 1 93 93 ILE HD11 H 1 0.732 0.003 . 1 . . . . . 92 ILE HD11 . 50302 1 864 . 1 . 1 93 93 ILE HD12 H 1 0.732 0.003 . 1 . . . . . 92 ILE HD12 . 50302 1 865 . 1 . 1 93 93 ILE HD13 H 1 0.732 0.003 . 1 . . . . . 92 ILE HD13 . 50302 1 866 . 1 . 1 93 93 ILE C C 13 176.370 0.000 . 1 . . . . . 92 ILE C . 50302 1 867 . 1 . 1 93 93 ILE CA C 13 60.489 0.005 . 1 . . . . . 92 ILE CA . 50302 1 868 . 1 . 1 93 93 ILE CB C 13 38.860 0.020 . 1 . . . . . 92 ILE CB . 50302 1 869 . 1 . 1 93 93 ILE CG1 C 13 28.358 0.000 . 1 . . . . . 92 ILE CG1 . 50302 1 870 . 1 . 1 93 93 ILE CG2 C 13 18.320 0.000 . 1 . . . . . 92 ILE CG2 . 50302 1 871 . 1 . 1 93 93 ILE CD1 C 13 13.022 0.018 . 1 . . . . . 92 ILE CD1 . 50302 1 872 . 1 . 1 93 93 ILE N N 15 125.522 0.063 . 1 . . . . . 92 ILE N . 50302 1 873 . 1 . 1 94 94 VAL H H 1 9.139 0.007 . 1 . . . . . 93 VAL H . 50302 1 874 . 1 . 1 94 94 VAL HA H 1 4.313 0.013 . 1 . . . . . 93 VAL HA . 50302 1 875 . 1 . 1 94 94 VAL HB H 1 1.886 0.000 . 1 . . . . . 93 VAL HB . 50302 1 876 . 1 . 1 94 94 VAL HG11 H 1 0.899 0.000 . 2 . . . . . 93 VAL HG11 . 50302 1 877 . 1 . 1 94 94 VAL HG12 H 1 0.899 0.000 . 2 . . . . . 93 VAL HG12 . 50302 1 878 . 1 . 1 94 94 VAL HG13 H 1 0.899 0.000 . 2 . . . . . 93 VAL HG13 . 50302 1 879 . 1 . 1 94 94 VAL HG21 H 1 1.021 0.000 . 2 . . . . . 93 VAL HG21 . 50302 1 880 . 1 . 1 94 94 VAL HG22 H 1 1.021 0.000 . 2 . . . . . 93 VAL HG22 . 50302 1 881 . 1 . 1 94 94 VAL HG23 H 1 1.021 0.000 . 2 . . . . . 93 VAL HG23 . 50302 1 882 . 1 . 1 94 94 VAL C C 13 175.715 0.000 . 1 . . . . . 93 VAL C . 50302 1 883 . 1 . 1 94 94 VAL CA C 13 61.487 0.032 . 1 . . . . . 93 VAL CA . 50302 1 884 . 1 . 1 94 94 VAL CB C 13 34.050 0.000 . 1 . . . . . 93 VAL CB . 50302 1 885 . 1 . 1 94 94 VAL CG1 C 13 21.616 0.000 . 1 . . . . . 93 VAL CG1 . 50302 1 886 . 1 . 1 94 94 VAL CG2 C 13 21.616 0.000 . 1 . . . . . 93 VAL CG2 . 50302 1 887 . 1 . 1 94 94 VAL N N 15 129.994 0.043 . 1 . . . . . 93 VAL N . 50302 1 888 . 1 . 1 95 95 LYS H H 1 8.874 0.006 . 1 . . . . . 94 LYS H . 50302 1 889 . 1 . 1 95 95 LYS HA H 1 4.416 0.010 . 1 . . . . . 94 LYS HA . 50302 1 890 . 1 . 1 95 95 LYS HB2 H 1 1.816 0.000 . 2 . . . . . 94 LYS HB2 . 50302 1 891 . 1 . 1 95 95 LYS HB3 H 1 1.856 0.000 . 2 . . . . . 94 LYS HB3 . 50302 1 892 . 1 . 1 95 95 LYS HG2 H 1 1.411 0.000 . 2 . . . . . 94 LYS HG2 . 50302 1 893 . 1 . 1 95 95 LYS HG3 H 1 1.527 0.005 . 2 . . . . . 94 LYS HG3 . 50302 1 894 . 1 . 1 95 95 LYS HD2 H 1 1.673 0.000 . 1 . . . . . 94 LYS HD2 . 50302 1 895 . 1 . 1 95 95 LYS HD3 H 1 1.673 0.000 . 1 . . . . . 94 LYS HD3 . 50302 1 896 . 1 . 1 95 95 LYS HE2 H 1 2.953 0.000 . 1 . . . . . 94 LYS HE2 . 50302 1 897 . 1 . 1 95 95 LYS HE3 H 1 2.953 0.000 . 1 . . . . . 94 LYS HE3 . 50302 1 898 . 1 . 1 95 95 LYS C C 13 176.760 0.000 . 1 . . . . . 94 LYS C . 50302 1 899 . 1 . 1 95 95 LYS CA C 13 56.624 0.049 . 1 . . . . . 94 LYS CA . 50302 1 900 . 1 . 1 95 95 LYS CB C 13 33.495 0.000 . 1 . . . . . 94 LYS CB . 50302 1 901 . 1 . 1 95 95 LYS CG C 13 25.444 0.039 . 1 . . . . . 94 LYS CG . 50302 1 902 . 1 . 1 95 95 LYS CD C 13 29.427 0.000 . 1 . . . . . 94 LYS CD . 50302 1 903 . 1 . 1 95 95 LYS CE C 13 42.647 0.000 . 1 . . . . . 94 LYS CE . 50302 1 904 . 1 . 1 95 95 LYS N N 15 127.836 0.041 . 1 . . . . . 94 LYS N . 50302 1 905 . 1 . 1 96 96 TRP H H 1 8.738 0.004 . 1 . . . . . 95 TRP H . 50302 1 906 . 1 . 1 96 96 TRP HA H 1 4.666 0.000 . 1 . . . . . 95 TRP HA . 50302 1 907 . 1 . 1 96 96 TRP HB2 H 1 2.643 0.000 . 2 . . . . . 95 TRP HB2 . 50302 1 908 . 1 . 1 96 96 TRP HB3 H 1 3.503 0.000 . 2 . . . . . 95 TRP HB3 . 50302 1 909 . 1 . 1 96 96 TRP C C 13 175.039 0.000 . 1 . . . . . 95 TRP C . 50302 1 910 . 1 . 1 96 96 TRP CA C 13 56.899 0.057 . 1 . . . . . 95 TRP CA . 50302 1 911 . 1 . 1 96 96 TRP CB C 13 28.291 0.000 . 1 . . . . . 95 TRP CB . 50302 1 912 . 1 . 1 96 96 TRP N N 15 122.424 0.038 . 1 . . . . . 95 TRP N . 50302 1 913 . 1 . 1 97 97 ASP H H 1 8.503 0.006 . 1 . . . . . 96 ASP H . 50302 1 914 . 1 . 1 97 97 ASP HA H 1 4.505 0.000 . 1 . . . . . 96 ASP HA . 50302 1 915 . 1 . 1 97 97 ASP HB2 H 1 2.475 0.000 . 2 . . . . . 96 ASP HB2 . 50302 1 916 . 1 . 1 97 97 ASP HB3 H 1 2.787 0.000 . 2 . . . . . 96 ASP HB3 . 50302 1 917 . 1 . 1 97 97 ASP C C 13 175.525 0.000 . 1 . . . . . 96 ASP C . 50302 1 918 . 1 . 1 97 97 ASP CA C 13 53.109 0.004 . 1 . . . . . 96 ASP CA . 50302 1 919 . 1 . 1 97 97 ASP CB C 13 41.755 0.000 . 1 . . . . . 96 ASP CB . 50302 1 920 . 1 . 1 97 97 ASP N N 15 131.499 0.040 . 1 . . . . . 96 ASP N . 50302 1 921 . 1 . 1 98 98 ARG H H 1 7.538 0.006 . 1 . . . . . 97 ARG H . 50302 1 922 . 1 . 1 98 98 ARG HA H 1 3.396 0.012 . 1 . . . . . 97 ARG HA . 50302 1 923 . 1 . 1 98 98 ARG HB2 H 1 1.112 0.000 . 2 . . . . . 97 ARG HB2 . 50302 1 924 . 1 . 1 98 98 ARG HB3 H 1 1.410 0.013 . 2 . . . . . 97 ARG HB3 . 50302 1 925 . 1 . 1 98 98 ARG HG2 H 1 0.932 0.000 . 2 . . . . . 97 ARG HG2 . 50302 1 926 . 1 . 1 98 98 ARG HG3 H 1 1.147 0.000 . 2 . . . . . 97 ARG HG3 . 50302 1 927 . 1 . 1 98 98 ARG HD2 H 1 2.919 0.000 . 1 . . . . . 97 ARG HD2 . 50302 1 928 . 1 . 1 98 98 ARG HD3 H 1 2.919 0.000 . 1 . . . . . 97 ARG HD3 . 50302 1 929 . 1 . 1 98 98 ARG C C 13 176.194 0.000 . 1 . . . . . 97 ARG C . 50302 1 930 . 1 . 1 98 98 ARG CA C 13 56.630 0.052 . 1 . . . . . 97 ARG CA . 50302 1 931 . 1 . 1 98 98 ARG CB C 13 29.918 0.030 . 1 . . . . . 97 ARG CB . 50302 1 932 . 1 . 1 98 98 ARG CG C 13 25.336 0.000 . 1 . . . . . 97 ARG CG . 50302 1 933 . 1 . 1 98 98 ARG CD C 13 43.589 0.001 . 1 . . . . . 97 ARG CD . 50302 1 934 . 1 . 1 98 98 ARG N N 15 120.997 0.100 . 1 . . . . . 97 ARG N . 50302 1 935 . 1 . 1 99 99 ASP H H 1 8.257 0.006 . 1 . . . . . 98 ASP H . 50302 1 936 . 1 . 1 99 99 ASP HA H 1 4.668 0.000 . 1 . . . . . 98 ASP HA . 50302 1 937 . 1 . 1 99 99 ASP HB2 H 1 2.613 0.000 . 2 . . . . . 98 ASP HB2 . 50302 1 938 . 1 . 1 99 99 ASP HB3 H 1 2.799 0.000 . 2 . . . . . 98 ASP HB3 . 50302 1 939 . 1 . 1 99 99 ASP C C 13 175.765 0.000 . 1 . . . . . 98 ASP C . 50302 1 940 . 1 . 1 99 99 ASP CA C 13 54.701 0.003 . 1 . . . . . 98 ASP CA . 50302 1 941 . 1 . 1 99 99 ASP CB C 13 41.249 0.000 . 1 . . . . . 98 ASP CB . 50302 1 942 . 1 . 1 99 99 ASP N N 15 120.196 0.070 . 1 . . . . . 98 ASP N . 50302 1 943 . 1 . 1 100 100 MET H H 1 7.628 0.012 . 1 . . . . . 99 MET H . 50302 1 944 . 1 . 1 100 100 MET HA H 1 4.276 0.000 . 1 . . . . . 99 MET HA . 50302 1 945 . 1 . 1 100 100 MET HB2 H 1 2.011 0.000 . 2 . . . . . 99 MET HB2 . 50302 1 946 . 1 . 1 100 100 MET HB3 H 1 2.150 0.000 . 2 . . . . . 99 MET HB3 . 50302 1 947 . 1 . 1 100 100 MET HG2 H 1 2.516 0.000 . 2 . . . . . 99 MET HG2 . 50302 1 948 . 1 . 1 100 100 MET HG3 H 1 2.567 0.000 . 2 . . . . . 99 MET HG3 . 50302 1 949 . 1 . 1 100 100 MET CA C 13 57.289 0.035 . 1 . . . . . 99 MET CA . 50302 1 950 . 1 . 1 100 100 MET CB C 13 34.088 0.000 . 1 . . . . . 99 MET CB . 50302 1 951 . 1 . 1 100 100 MET CG C 13 32.464 0.000 . 1 . . . . . 99 MET CG . 50302 1 952 . 1 . 1 100 100 MET N N 15 125.259 0.064 . 1 . . . . . 99 MET N . 50302 1 stop_ save_